Si(Bi3O5)5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-686175 · 空间群: R3 (#146)

Materials Project API

基础信息

化学式

Si(Bi3O5)5

MP-ID

mp-686175

元素数

位点数

164

密度

8.7961

g/cm³

体积

2,690.35

Å³

晶胞参数 a

16.9947

晶胞参数 b

16.9947

晶胞参数 c

16.9947

α 角

50.47

β 角

50.47

γ 角

50.47

空间群

点群

晶体系统

Trigonal

Bravais 格子

稳定性

堆积分数

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
12.21	7.2465	1.8	(2,2,1)
12.22	7.2458	1.8	(1,0,-1)
17.31	5.1238	7.5	(3,1,1)
21.24	4.1839	2.0	(4,3,3)
21.24	4.1835	4.0	(3,2,0)
21.24	4.1834	2.0	(2,-1,-1)
24.57	3.6232	25.5	(4,4,2)
24.57	3.6229	25.4	(2,0,-2)
27.52	3.2407	66.4	(5,3,2)
27.52	3.2407	33.2	(3,2,5)
27.53	3.2405	100.0	(4,1,0)
30.21	2.9585	11.1	(5,5,5)
30.21	2.9581	33.2	(3,3,-1)
32.70	2.7390	33.0	(6,5,4)
32.70	2.7388	11.0	(5,4,1)
32.70	2.7388	22.1	(5,1,4)
32.70	2.7387	33.0	(4,2,-1)
32.70	2.7387	33.0	(3,-1,-2)
35.03	2.5619	5.7	(6,2,2)
37.22	2.4155	8.9	(6,6,3)
37.23	2.4153	8.2	(3,0,-3)
39.32	2.2915	11.7	(7,5,3)
39.32	2.2914	11.7	(5,1,-1)
41.32	2.1850	7.8	(7,7,6)

获取直接链接

能量属性

形成能/原子

-1.72470

eV/atom

能量/原子

-6.29725

eV/atom

凸包距离

0.0344

eV/atom

未修正能量

-5.8784

eV/atom

体积/原子

16.40

Å³

c/a 比

1.0000

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

2.2448

μB

磁有序

磁性位点数

磁化强度/体积

0.000830

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

O · 0.610

元素家族

Metalloid-Nonmetal

溶质分数

0.390

间隙分数

0.024

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.7601

高熵判据（>1.0 视为高熵）

混合熵 ΔS

6.3194

J/mol·K

Ω 参数

61.6682

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

48.903%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.6966

越小混合越稳定

VEC

4.366

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-0.028

kJ/mol 且负值为放热混合

熵归一化

0.6919

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaabpgjc aaacexfp

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-686175

参考引用

The crystal structure and related material properties of Si(Bi3O5)5 were obtained from the Materials Project database (MP-ID: mp-686175, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Si(Bi3O5)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.99470418
_cell_length_b   16.99470418
_cell_length_c   16.99470371
_cell_angle_alpha   50.47335506
_cell_angle_beta   50.47335506
_cell_angle_gamma   50.47335294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si(Bi3O5)5
_chemical_formula_sum   'Si4 Bi60 O100'
_cell_volume   2690.34624115
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Si  Si0  1  0.79966900  0.79966900  0.79966900  1.0
  Si  Si1  1  0.60015200  0.60015200  0.60015200  1.0
  Si  Si2  1  0.40001100  0.40001100  0.40001100  1.0
  Si  Si3  1  0.20027800  0.20027800  0.20027800  1.0
  Bi  Bi4  1  0.91152700  0.71962100  0.57502400  1.0
  Bi  Bi5  1  0.97027100  0.79895400  0.28289400  1.0
  Bi  Bi6  1  0.81553300  0.51198400  0.67725900  1.0
  Bi  Bi7  1  0.89390300  0.56064600  0.39547700  1.0
  Bi  Bi8  1  0.92107400  0.78705600  0.09940900  1.0
  Bi  Bi9  1  0.81155700  0.31102900  0.61672800  1.0
  Bi  Bi10  1  0.99599700  0.49653200  0.15950000  1.0
  Bi  Bi11  1  0.71275800  0.51926700  0.37798200  1.0
  Bi  Bi12  1  0.87266800  0.01595100  0.71279400  1.0
  Bi  Bi13  1  0.91610700  0.21396500  0.40683800  1.0
  Bi  Bi14  1  0.75730700  0.59926500  0.09176800  1.0
  Bi  Bi15  1  0.97849200  0.31151100  0.11636700  1.0
  Bi  Bi16  1  0.61662400  0.31420200  0.47442800  1.0
  Bi  Bi17  1  0.81642100  0.00953900  0.50957300  1.0
  Bi  Bi18  1  0.69134400  0.36002400  0.20054400  1.0
  Bi  Bi19  1  0.71962100  0.57502400  0.91152700  1.0
  Bi  Bi20  1  0.90593200  0.07774100  0.21099600  1.0
  Bi  Bi21  1  0.60533600  0.11397000  0.41758100  1.0
  Bi  Bi22  1  0.79895400  0.28289400  0.97027100  1.0
  Bi  Bi23  1  0.50963700  0.32170700  0.17796200  1.0
  Bi  Bi24  1  0.67725900  0.81553300  0.51198400  1.0
  Bi  Bi25  1  0.71855800  0.02417400  0.20246800  1.0
  Bi  Bi26  1  0.56064600  0.39547700  0.89390300  1.0
  Bi  Bi27  1  0.78705600  0.09940900  0.92107400  1.0
  Bi  Bi28  1  0.41824100  0.11367200  0.27393300  1.0
  Bi  Bi29  1  0.61672800  0.81155700  0.31102900  1.0
  Bi  Bi30  1  0.49653200  0.15950000  0.99599700  1.0
  Bi  Bi31  1  0.51926700  0.37798200  0.71275800  1.0
  Bi  Bi32  1  0.71279400  0.87266800  0.01595100  1.0
  Bi  Bi33  1  0.40683800  0.91610700  0.21396500  1.0
  Bi  Bi34  1  0.59926500  0.09176800  0.75730700  1.0
  Bi  Bi35  1  0.31151100  0.11636700  0.97849200  1.0
  Bi  Bi36  1  0.47442800  0.61662400  0.31420200  1.0
  Bi  Bi37  1  0.50957300  0.81642100  0.00953900  1.0
  Bi  Bi38  1  0.36002400  0.20054400  0.69134400  1.0
  Bi  Bi39  1  0.57502400  0.91152700  0.71962100  1.0
  Bi  Bi40  1  0.21099600  0.90593200  0.07774100  1.0
  Bi  Bi41  1  0.41758100  0.60533600  0.11397000  1.0
  Bi  Bi42  1  0.28289400  0.97027100  0.79895400  1.0
  Bi  Bi43  1  0.32170700  0.17796200  0.50963700  1.0
  Bi  Bi44  1  0.51198400  0.67725900  0.81553300  1.0
  Bi  Bi45  1  0.20246800  0.71855800  0.02417400  1.0
  Bi  Bi46  1  0.39547700  0.89390300  0.56064600  1.0
  Bi  Bi47  1  0.09940900  0.92107400  0.78705600  1.0
  Bi  Bi48  1  0.27393300  0.41824100  0.11367200  1.0
  Bi  Bi49  1  0.31102900  0.61672800  0.81155700  1.0
  Bi  Bi50  1  0.15950000  0.99599700  0.49653200  1.0
  Bi  Bi51  1  0.37798200  0.71275800  0.51926700  1.0
  Bi  Bi52  1  0.01595100  0.71279400  0.87266800  1.0
  Bi  Bi53  1  0.21396500  0.40683800  0.91610700  1.0
  Bi  Bi54  1  0.09176800  0.75730700  0.59926500  1.0
  Bi  Bi55  1  0.11636700  0.97849200  0.31151100  1.0
  Bi  Bi56  1  0.31420200  0.47442800  0.61662400  1.0
  Bi  Bi57  1  0.00953900  0.50957300  0.81642100  1.0
  Bi  Bi58  1  0.20054400  0.69134400  0.36002400  1.0
  Bi  Bi59  1  0.07774100  0.21099600  0.90593200  1.0
  Bi  Bi60  1  0.11397000  0.41758100  0.60533600  1.0
  Bi  Bi61  1  0.17796200  0.50963700  0.32170700  1.0
  Bi  Bi62  1  0.02417400  0.20246800  0.71855800  1.0
  Bi  Bi63  1  0.11367200  0.27393300  0.41824100  1.0
  O  O64  1  0.94556900  0.94556900  0.94556900  1.0
  O  O65  1  0.87693300  0.87693300  0.87693300  1.0
  O  O66  1  0.87431200  0.68715300  0.87577600  1.0
  O  O67  1  0.87577600  0.87431200  0.68715300  1.0
  O  O68  1  0.76218400  0.76218400  0.76218400  1.0
  O  O69  1  0.91507400  0.55704900  0.67660900  1.0
  O  O70  1  0.98506600  0.34523000  0.72329100  1.0
  O  O71  1  0.84970300  0.72727400  0.46730200  1.0
  O  O72  1  0.67927200  0.67927200  0.67927200  1.0
  O  O73  1  0.85099400  0.22354800  0.85087300  1.0
  O  O74  1  0.85087300  0.85099400  0.22354800  1.0
  O  O75  1  0.94556900  0.32409700  0.58412400  1.0
  O  O76  1  0.67478700  0.48726200  0.67576800  1.0
  O  O77  1  0.67576800  0.67478700  0.48726200  1.0
  O  O78  1  0.87107200  0.63251500  0.25123500  1.0
  O  O79  1  0.87648800  0.11507300  0.75464700  1.0
  O  O80  1  0.83776400  0.44127400  0.44201600  1.0
  O  O81  1  0.56256300  0.56256300  0.56256300  1.0
  O  O82  1  0.92582200  0.18438600  0.54217100  1.0
  O  O83  1  0.92661700  0.66980100  0.04563400  1.0
  O  O84  1  0.85264100  0.47112100  0.23326600  1.0
  O  O85  1  0.71384600  0.35747300  0.47729500  1.0
  O  O86  1  0.78515900  0.14232000  0.52482900  1.0
  O  O87  1  0.64757700  0.52665600  0.26715500  1.0
  O  O88  1  0.47905500  0.47905500  0.47905500  1.0
  O  O89  1  0.83305300  0.45351700  0.06918100  1.0
  O  O90  1  0.95407600  0.07818300  0.31595700  1.0
  O  O91  1  0.64127700  0.03785700  0.64052700  1.0
  O  O92  1  0.64052700  0.64127700  0.03785700  1.0
  O  O93  1  0.74068200  0.12703200  0.38367600  1.0
  O  O94  1  0.86648400  0.25000900  0.12786700  1.0
  O  O95  1  0.47474800  0.28734000  0.47552400  1.0
  O  O96  1  0.47552400  0.47474800  0.28734000  1.0
  O  O97  1  0.66931200  0.43141700  0.05544800  1.0
  O  O98  1  0.67660900  0.91507400  0.55704900  1.0
  O  O99  1  0.63106500  0.24593200  0.24599000  1.0
  O  O100  1  0.36235500  0.36235500  0.36235500  1.0
  O  O101  1  0.72329100  0.98506600  0.34523000  1.0
  O  O102  1  0.72727400  0.46730200  0.84970300  1.0
  O  O103  1  0.83753300  0.10865500  0.10826200  1.0
  O  O104  1  0.65003700  0.27214700  0.03359000  1.0
  O  O105  1  0.51520200  0.15832100  0.27732800  1.0
  O  O106  1  0.58412400  0.94556900  0.32409700  1.0
  O  O107  1  0.44694400  0.32734800  0.06827700  1.0
  O  O108  1  0.27971800  0.27971800  0.27971800  1.0
  O  O109  1  0.63251500  0.25123500  0.87107200  1.0
  O  O110  1  0.75464700  0.87648800  0.11507300  1.0
  O  O111  1  0.44201600  0.83776400  0.44127400  1.0
  O  O112  1  0.44127400  0.44201600  0.83776400  1.0
  O  O113  1  0.54217100  0.92582200  0.18438600  1.0
  O  O114  1  0.66980100  0.04563400  0.92661700  1.0
  O  O115  1  0.27671500  0.08718400  0.27376100  1.0
  O  O116  1  0.27376100  0.27671500  0.08718400  1.0
  O  O117  1  0.47112100  0.23326600  0.85264100  1.0
  O  O118  1  0.47729500  0.71384600  0.35747300  1.0
  O  O119  1  0.43873700  0.04198100  0.04066300  1.0
  O  O120  1  0.16243500  0.16243500  0.16243500  1.0
  O  O121  1  0.52482900  0.78515900  0.14232000  1.0
  O  O122  1  0.52665600  0.26715500  0.64757700  1.0
  O  O123  1  0.68715300  0.87577600  0.87431200  1.0
  O  O124  1  0.45351700  0.06918100  0.83305300  1.0
  O  O125  1  0.31595700  0.95407600  0.07818300  1.0
  O  O126  1  0.38367600  0.74068200  0.12703200  1.0
  O  O127  1  0.25000900  0.12786700  0.86648400  1.0
  O  O128  1  0.07462800  0.07462800  0.07462800  1.0
  O  O129  1  0.43141700  0.05544800  0.66931200  1.0
  O  O130  1  0.55704900  0.67660900  0.91507400  1.0
  O  O131  1  0.24599000  0.63106500  0.24593200  1.0
  O  O132  1  0.24593200  0.24599000  0.63106500  1.0
  O  O133  1  0.34523000  0.72329100  0.98506600  1.0
  O  O134  1  0.46730200  0.84970300  0.72727400  1.0
  O  O135  1  0.10826200  0.83753300  0.10865500  1.0
  O  O136  1  0.10865500  0.10826200  0.83753300  1.0
  O  O137  1  0.27214700  0.03359000  0.65003700  1.0
  O  O138  1  0.27732800  0.51520200  0.15832100  1.0
  O  O139  1  0.22354800  0.85087300  0.85099400  1.0
  O  O140  1  0.32409700  0.58412400  0.94556900  1.0
  O  O141  1  0.32734800  0.06827700  0.44694400  1.0
  O  O142  1  0.48726200  0.67576800  0.67478700  1.0
  O  O143  1  0.25123500  0.87107200  0.63251500  1.0
  O  O144  1  0.11507300  0.75464700  0.87648800  1.0
  O  O145  1  0.18438600  0.54217100  0.92582200  1.0
  O  O146  1  0.04563400  0.92661700  0.66980100  1.0
  O  O147  1  0.23326600  0.85264100  0.47112100  1.0
  O  O148  1  0.35747300  0.47729500  0.71384600  1.0
  O  O149  1  0.04066300  0.43873700  0.04198100  1.0
  O  O150  1  0.04198100  0.04066300  0.43873700  1.0
  O  O151  1  0.14232000  0.52482900  0.78515900  1.0
  O  O152  1  0.26715500  0.64757700  0.52665600  1.0
  O  O153  1  0.06918100  0.83305300  0.45351700  1.0
  O  O154  1  0.07818300  0.31595700  0.95407600  1.0
  O  O155  1  0.03785700  0.64052700  0.64127700  1.0
  O  O156  1  0.12703200  0.38367600  0.74068200  1.0
  O  O157  1  0.12786700  0.86648400  0.25000900  1.0
  O  O158  1  0.28734000  0.47552400  0.47474800  1.0
  O  O159  1  0.05544800  0.66931200  0.43141700  1.0
  O  O160  1  0.03359000  0.65003700  0.27214700  1.0
  O  O161  1  0.15832100  0.27732800  0.51520200  1.0
  O  O162  1  0.06827700  0.44694400  0.32734800  1.0
  O  O163  1  0.08718400  0.27376100  0.27671500  1.0

获取直接链接