Ca(Si9O19)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1214452 · 空间群: P6_3/mmc (#194)

Materials Project API

基础信息

化学式

Ca(Si9O19)2

MP-ID

mp-1214452

元素数

位点数

114

密度

1.6792

g/cm³

体积

2,281.58

Å³

晶胞参数 a

13.1831

晶胞参数 b

13.1831

晶胞参数 c

15.1590

α 角

90.00

β 角

90.00

γ 角

120.00

空间群

P6_3/mmc

点群

6/mmm

晶体系统

Hexagonal

Bravais 格子

稳定性

堆积分数

0.7405

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
7.74	11.4169	100.0	(1,0,-1,0)
9.70	9.1197	21.5	(1,0,-1,1)
11.68	7.5795	10.1	(0,0,0,2)
13.43	6.5916	21.9	(2,-1,-1,0)
14.02	6.3146	4.4	(1,0,-1,2)
15.52	5.7085	4.3	(2,0,-2,0)
16.59	5.3422	4.5	(2,0,-2,1)
19.21	4.6207	7.7	(1,0,-1,3)
19.47	4.5599	10.4	(2,0,-2,2)
20.58	4.3152	8.1	(3,-1,-2,0)
21.41	4.1503	9.1	(3,-1,-2,1)
23.38	3.8056	9.4	(3,0,-3,0)
23.47	3.7897	1.9	(0,0,0,4)
23.73	3.7500	12.9	(3,-1,-2,2)
24.75	3.5968	10.9	(1,0,-1,4)
27.05	3.2958	4.0	(4,-2,-2,0)
27.14	3.2854	1.0	(2,-1,-1,4)
27.18	3.2814	1.1	(3,-1,-2,3)
28.27	3.1573	5.4	(2,0,-2,4)
31.34	2.8542	5.7	(4,0,-4,0)
31.42	2.8475	13.0	(3,-1,-2,4)
31.91	2.8049	5.7	(4,0,-4,1)
33.39	2.6832	1.0	(4,-1,-3,3)
33.55	2.6711	3.1	(4,0,-4,2)

获取直接链接

能量属性

形成能/原子

-3.00128

eV/atom

能量/原子

-8.04837

eV/atom

凸包距离

0.2295

eV/atom

未修正能量

-7.5904

eV/atom

体积/原子

20.01

Å³

c/a 比

1.1499

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

5.9850

μB

磁有序

磁性位点数

磁化强度/体积

0.002620

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 · 0.667

元素家族

Metalloid-Nonmetal

溶质分数

0.333

间隙分数

0.316

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.7052

高熵判据（>1.0 视为高熵）

混合熵 ΔS

5.8634

J/mol·K

Ω 参数

3.1159

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

38.111%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.7572

越小混合越稳定

VEC

3.965

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-1.108

kJ/mol 且负值为放热混合

熵归一化

0.6419

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacsjrz

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1214452

参考引用

The crystal structure and related material properties of Ca(Si9O19)2 were obtained from the Materials Project database (MP-ID: mp-1214452, 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_Ca(Si9O19)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.18310507
_cell_length_b   13.18310507
_cell_length_c   15.15897032
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Si9O19)2
_chemical_formula_sum   'Ca2 Si36 O76'
_cell_volume   2281.58032158
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.00000000  0.00000000  0.75000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.25000000  1.0
  Si  Si2  1  0.57441282  0.66753829  0.75000000  1.0
  Si  Si3  1  0.42558718  0.33246171  0.25000000  1.0
  Si  Si4  1  0.09312547  0.42558718  0.75000000  1.0
  Si  Si5  1  0.90687453  0.33246171  0.25000000  1.0
  Si  Si6  1  0.90687453  0.57441282  0.25000000  1.0
  Si  Si7  1  0.09312547  0.66753829  0.75000000  1.0
  Si  Si8  1  0.33246171  0.90687453  0.75000000  1.0
  Si  Si9  1  0.66753829  0.57441282  0.25000000  1.0
  Si  Si10  1  0.66753829  0.09312547  0.25000000  1.0
  Si  Si11  1  0.33246171  0.42558718  0.75000000  1.0
  Si  Si12  1  0.42558718  0.09312547  0.25000000  1.0
  Si  Si13  1  0.57441282  0.90687453  0.75000000  1.0
  Si  Si14  1  0.99970895  0.23606117  0.89614230  1.0
  Si  Si15  1  0.00029105  0.76393883  0.10385770  1.0
  Si  Si16  1  0.23635222  0.00029105  0.89614230  1.0
  Si  Si17  1  0.00029105  0.76393883  0.39614230  1.0
  Si  Si18  1  0.76364778  0.76393883  0.10385770  1.0
  Si  Si19  1  0.76364778  0.99970895  0.10385770  1.0
  Si  Si20  1  0.99970895  0.23606117  0.60385770  1.0
  Si  Si21  1  0.23635222  0.23606117  0.89614230  1.0
  Si  Si22  1  0.76393883  0.76364778  0.89614230  1.0
  Si  Si23  1  0.76364778  0.99970895  0.39614230  1.0
  Si  Si24  1  0.23606117  0.99970895  0.10385770  1.0
  Si  Si25  1  0.23606117  0.23635222  0.10385770  1.0
  Si  Si26  1  0.23635222  0.00029105  0.60385770  1.0
  Si  Si27  1  0.76393883  0.00029105  0.89614230  1.0
  Si  Si28  1  0.23635222  0.23606117  0.60385770  1.0
  Si  Si29  1  0.76364778  0.76393883  0.39614230  1.0
  Si  Si30  1  0.23606117  0.23635222  0.39614230  1.0
  Si  Si31  1  0.76393883  0.00029105  0.60385770  1.0
  Si  Si32  1  0.76393883  0.76364778  0.60385770  1.0
  Si  Si33  1  0.23606117  0.99970895  0.39614230  1.0
  Si  Si34  1  0.00029105  0.23635222  0.10385770  1.0
  Si  Si35  1  0.99970895  0.76364778  0.89614230  1.0
  Si  Si36  1  0.99970895  0.76364778  0.60385770  1.0
  Si  Si37  1  0.00029105  0.23635222  0.39614230  1.0
  O  O38  1  0.73550290  0.73550290  -0.00000000  1.0
  O  O39  1  0.26449710  0.26449710  -0.00000000  1.0
  O  O40  1  1.00000000  0.26449710  -0.00000000  1.0
  O  O41  1  0.26449710  0.26449710  0.50000000  1.0
  O  O42  1  0.00000000  0.73550290  -0.00000000  1.0
  O  O43  1  0.73550290  0.73550290  0.50000000  1.0
  O  O44  1  0.26449710  1.00000000  -0.00000000  1.0
  O  O45  1  0.00000000  0.73550290  0.50000000  1.0
  O  O46  1  0.73550290  0.00000000  -0.00000000  1.0
  O  O47  1  1.00000000  0.26449710  0.50000000  1.0
  O  O48  1  0.73550290  0.00000000  0.50000000  1.0
  O  O49  1  0.26449710  1.00000000  0.50000000  1.0
  O  O50  1  0.90435268  0.09564732  0.37496808  1.0
  O  O51  1  0.09564732  0.90435268  0.62503192  1.0
  O  O52  1  0.19129464  0.09564732  0.37496808  1.0
  O  O53  1  0.09564732  0.90435268  0.87496808  1.0
  O  O54  1  0.80870536  0.90435268  0.62503192  1.0
  O  O55  1  0.90435268  0.09564732  0.12503192  1.0
  O  O56  1  0.90435268  0.80870536  0.37496808  1.0
  O  O57  1  0.80870536  0.90435268  0.87496808  1.0
  O  O58  1  0.09564732  0.19129464  0.62503192  1.0
  O  O59  1  0.19129464  0.09564732  0.12503192  1.0
  O  O60  1  0.09564732  0.19129464  0.87496808  1.0
  O  O61  1  0.90435268  0.80870536  0.12503192  1.0
  O  O62  1  0.65074283  0.67889752  0.83791020  1.0
  O  O63  1  0.34925717  0.32110248  0.16208980  1.0
  O  O64  1  0.02815470  0.34925717  0.83791020  1.0
  O  O65  1  0.34925717  0.32110248  0.33791020  1.0
  O  O66  1  0.97184530  0.32110248  0.16208980  1.0
  O  O67  1  0.97184530  0.65074283  0.16208980  1.0
  O  O68  1  0.65074283  0.67889752  0.66208980  1.0
  O  O69  1  0.02815470  0.67889752  0.83791020  1.0
  O  O70  1  0.32110248  0.97184530  0.83791020  1.0
  O  O71  1  0.97184530  0.65074283  0.33791020  1.0
  O  O72  1  0.67889752  0.65074283  0.16208980  1.0
  O  O73  1  0.67889752  0.02815470  0.16208980  1.0
  O  O74  1  0.02815470  0.34925717  0.66208980  1.0
  O  O75  1  0.32110248  0.34925717  0.83791020  1.0
  O  O76  1  0.02815470  0.67889752  0.66208980  1.0
  O  O77  1  0.97184530  0.32110248  0.33791020  1.0
  O  O78  1  0.67889752  0.02815470  0.33791020  1.0
  O  O79  1  0.32110248  0.34925717  0.66208980  1.0
  O  O80  1  0.32110248  0.97184530  0.66208980  1.0
  O  O81  1  0.67889752  0.65074283  0.33791020  1.0
  O  O82  1  0.34925717  0.02815470  0.16208980  1.0
  O  O83  1  0.65074283  0.97184530  0.83791020  1.0
  O  O84  1  0.65074283  0.97184530  0.66208980  1.0
  O  O85  1  0.34925717  0.02815470  0.33791020  1.0
  O  O86  1  0.45767622  0.54232378  0.75000000  1.0
  O  O87  1  0.54232378  0.45767622  0.25000000  1.0
  O  O88  1  0.08464757  0.54232378  0.75000000  1.0
  O  O89  1  0.91535243  0.45767622  0.25000000  1.0
  O  O90  1  0.45767622  0.91535243  0.75000000  1.0
  O  O91  1  0.54232378  0.08464757  0.25000000  1.0
  O  O92  1  0.22960585  0.77039415  0.75000000  1.0
  O  O93  1  0.77039415  0.22960585  0.25000000  1.0
  O  O94  1  0.54078829  0.77039415  0.75000000  1.0
  O  O95  1  0.45921171  0.22960585  0.25000000  1.0
  O  O96  1  0.22960585  0.45921171  0.75000000  1.0
  O  O97  1  0.77039415  0.54078829  0.25000000  1.0
  O  O98  1  0.66666700  0.33333300  0.93095717  1.0
  O  O99  1  0.33333300  0.66666700  0.06904283  1.0
  O  O100  1  0.33333300  0.66666700  0.43095717  1.0
  O  O101  1  0.66666700  0.33333300  0.56904283  1.0
  O  O102  1  0.87603504  0.12396496  0.86467524  1.0
  O  O103  1  0.12396496  0.87603504  0.13532476  1.0
  O  O104  1  0.24792991  0.12396496  0.86467524  1.0
  O  O105  1  0.12396496  0.87603504  0.36467524  1.0
  O  O106  1  0.75207009  0.87603504  0.13532476  1.0
  O  O107  1  0.87603504  0.12396496  0.63532476  1.0
  O  O108  1  0.87603504  0.75207009  0.86467524  1.0
  O  O109  1  0.75207009  0.87603504  0.36467524  1.0
  O  O110  1  0.12396496  0.24792991  0.13532476  1.0
  O  O111  1  0.24792991  0.12396496  0.63532476  1.0
  O  O112  1  0.12396496  0.24792991  0.36467524  1.0
  O  O113  1  0.87603504  0.75207009  0.63532476  1.0

获取直接链接