Ba8U3(HgS6)3

高熵材料 HEA

MP-ID: mp-1202453 · 空间群: P-6 (#174)

Materials Project API

基础信息

化学式

Ba8U3(HgS6)3

MP-ID

mp-1202453

元素数

位点数

密度

5.4751

g/cm³

体积

2,722.01

Å³

晶胞参数 a

27.2675

晶胞参数 b

27.2675

晶胞参数 c

4.2273

α 角

90.00

β 角

90.00

γ 角

120.00

空间群

P-6

点群

-6

晶体系统

Hexagonal

Bravais 格子

稳定性

Yes

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
6.48	13.6338	3.6	(2,-1,-1,0)
9.91	8.9254	3.3	(3,-1,-2,0)
11.24	7.8715	38.0	(3,0,-3,0)
12.99	6.8169	15.0	(4,-2,-2,0)
16.36	5.4175	17.3	(5,-2,-3,0)
17.21	5.1531	1.9	(5,-1,-4,0)
18.79	4.7229	1.6	(5,0,-5,0)
19.53	4.5446	3.2	(6,-3,-3,0)
19.90	4.4627	17.9	(6,-2,-4,0)
20.95	4.2413	22.1	(6,-1,-5,0)
21.02	4.2273	6.4	(0,0,0,1)
22.01	4.0377	1.4	(2,-1,-1,1)
22.59	3.9357	10.5	(6,0,-6,0)
22.91	3.8822	18.8	(7,-3,-4,0)
23.28	3.8205	5.8	(3,-1,-2,1)
23.53	3.7813	75.1	(7,-2,-5,0)
23.89	3.7243	57.9	(3,0,-3,1)
24.72	3.6012	17.7	(7,-6,-1,0)
24.72	3.6012	35.3	(7,-1,-6,0)
24.78	3.5926	42.8	(4,-2,-2,1)
25.07	3.5518	2.0	(4,-1,-3,1)
26.14	3.4084	5.8	(8,-4,-4,0)
26.42	3.3735	37.4	(7,0,-7,0)
26.75	3.3328	100.0	(5,-2,-3,1)

获取直接链接

能量属性

形成能/原子

-1.85453

eV/atom

能量/原子

-5.74916

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-5.4662

eV/atom

体积/原子

28.35

Å³

c/a 比

0.1550

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

18.0339

μB

磁有序

磁性位点数

磁化强度/体积

0.006630

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

S · 0.563

元素家族

Metalloid-Nonmetal

溶质分数

0.438

间隙分数

0.000

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

1.1141

高熵判据（>1.0 视为高熵）

混合熵 ΔS

9.2622

J/mol·K

Ω 参数

0.6198

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

33.695%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.7302

越小混合越稳定

VEC

5.517

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-9.298

kJ/mol 且负值为放热混合

熵归一化

0.8036

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacydkq

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1202453

参考引用

The crystal structure and related material properties of Ba8U3(HgS6)3 were obtained from the Materials Project database (MP-ID: mp-1202453, 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_Ba8U3(HgS6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   27.26753251
_cell_length_b   27.26753251
_cell_length_c   4.22733600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000124
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba8U3(HgS6)3
_chemical_formula_sum   'Ba24 U9 Hg9 S54'
_cell_volume   2722.00597128
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.70311600  0.03627200  0.50000000  1.0
  Ba  Ba1  1  0.96372800  0.66684400  0.50000000  1.0
  Ba  Ba2  1  0.33315600  0.29688400  0.50000000  1.0
  Ba  Ba3  1  0.87555700  0.18307400  0.50000000  1.0
  Ba  Ba4  1  0.81692600  0.69248300  0.50000000  1.0
  Ba  Ba5  1  0.30751700  0.12444300  0.50000000  1.0
  Ba  Ba6  1  0.59278300  0.22162400  0.50000000  1.0
  Ba  Ba7  1  0.77837600  0.37115900  0.50000000  1.0
  Ba  Ba8  1  0.62884100  0.40721700  0.50000000  1.0
  Ba  Ba9  1  0.64680400  0.84173300  0.50000000  1.0
  Ba  Ba10  1  0.15826700  0.80507100  0.50000000  1.0
  Ba  Ba11  1  0.19492900  0.35319600  0.50000000  1.0
  Ba  Ba12  1  0.44598200  0.74653100  0.50000000  1.0
  Ba  Ba13  1  0.25346900  0.69945100  0.50000000  1.0
  Ba  Ba14  1  0.30054900  0.55401800  0.50000000  1.0
  Ba  Ba15  1  0.33340700  0.96488800  0.50000000  1.0
  Ba  Ba16  1  0.03511200  0.36852000  0.50000000  1.0
  Ba  Ba17  1  0.63148000  0.66659300  0.50000000  1.0
  Ba  Ba18  1  0.98188000  0.08823400  0.50000000  1.0
  Ba  Ba19  1  0.91176600  0.89364500  0.50000000  1.0
  Ba  Ba20  1  0.10635500  0.01812000  0.50000000  1.0
  Ba  Ba21  1  0.52691700  0.02534500  0.50000000  1.0
  Ba  Ba22  1  0.97465500  0.50157200  0.50000000  1.0
  Ba  Ba23  1  0.49842800  0.47308300  0.50000000  1.0
  U  U24  1  0.73236000  0.20012500  0.00000000  1.0
  U  U25  1  0.79987500  0.53223500  0.00000000  1.0
  U  U26  1  0.46776500  0.26764000  0.00000000  1.0
  U  U27  1  0.81104400  0.96976500  0.00000000  1.0
  U  U28  1  0.03023500  0.84128000  0.00000000  1.0
  U  U29  1  0.15872000  0.18895600  0.00000000  1.0
  U  U30  1  0.38961700  0.85899900  0.00000000  1.0
  U  U31  1  0.14100100  0.53061900  0.00000000  1.0
  U  U32  1  0.46938100  0.61038300  0.00000000  1.0
  Hg  Hg33  1  0.44423300  0.10322100  0.00000000  1.0
  Hg  Hg34  1  0.89677900  0.34101200  0.00000000  1.0
  Hg  Hg35  1  0.65898800  0.55576700  0.00000000  1.0
  Hg  Hg36  1  0.56221100  0.90605500  0.00000000  1.0
  Hg  Hg37  1  0.09394500  0.65615600  0.00000000  1.0
  Hg  Hg38  1  0.34384400  0.43778900  0.00000000  1.0
  Hg  Hg39  1  0.03560400  0.24194200  0.00000000  1.0
  Hg  Hg40  1  0.75805800  0.79366200  0.00000000  1.0
  Hg  Hg41  1  0.20633800  0.96439600  0.00000000  1.0
  S  S42  1  0.69674400  0.27211600  0.00000000  1.0
  S  S43  1  0.72788400  0.42462800  0.00000000  1.0
  S  S44  1  0.57537200  0.30325600  0.00000000  1.0
  S  S45  1  0.77486300  0.13238900  0.00000000  1.0
  S  S46  1  0.86761100  0.64247400  0.00000000  1.0
  S  S47  1  0.35752600  0.22513700  0.00000000  1.0
  S  S48  1  0.80028200  0.25647400  0.50000000  1.0
  S  S49  1  0.74352600  0.54380800  0.50000000  1.0
  S  S50  1  0.45619200  0.19971800  0.50000000  1.0
  S  S51  1  0.66615300  0.14399600  0.50000000  1.0
  S  S52  1  0.85600400  0.52215700  0.50000000  1.0
  S  S53  1  0.47784300  0.33384700  0.50000000  1.0
  S  S54  1  0.70564400  0.94589700  0.00000000  1.0
  S  S55  1  0.05410300  0.75974800  0.00000000  1.0
  S  S56  1  0.24025200  0.29435600  0.00000000  1.0
  S  S57  1  0.91329300  0.98657600  0.00000000  1.0
  S  S58  1  0.01342400  0.92671700  0.00000000  1.0
  S  S59  1  0.07328300  0.08670700  0.00000000  1.0
  S  S60  1  0.78812400  0.89799200  0.50000000  1.0
  S  S61  1  0.10200800  0.89013200  0.50000000  1.0
  S  S62  1  0.10986800  0.21187600  0.50000000  1.0
  S  S63  1  0.83291800  0.03987600  0.50000000  1.0
  S  S64  1  0.96012400  0.79304300  0.50000000  1.0
  S  S65  1  0.20695700  0.16708200  0.50000000  1.0
  S  S66  1  0.42171600  0.96647000  0.00000000  1.0
  S  S67  1  0.03353000  0.45524600  0.00000000  1.0
  S  S68  1  0.54475400  0.57828400  0.00000000  1.0
  S  S69  1  0.35919300  0.75369200  0.00000000  1.0
  S  S70  1  0.24630800  0.60550100  0.00000000  1.0
  S  S71  1  0.39449900  0.64080700  0.00000000  1.0
  S  S72  1  0.32044400  0.84103600  0.50000000  1.0
  S  S73  1  0.15896400  0.47940700  0.50000000  1.0
  S  S74  1  0.52059300  0.67955600  0.50000000  1.0
  S  S75  1  0.45966400  0.87785300  0.50000000  1.0
  S  S76  1  0.12214700  0.58181100  0.50000000  1.0
  S  S77  1  0.41818900  0.54033600  0.50000000  1.0
  S  S78  1  0.53868200  0.12200100  0.00000000  1.0
  S  S79  1  0.87799900  0.41668200  0.00000000  1.0
  S  S80  1  0.58331800  0.46131800  0.00000000  1.0
  S  S81  1  0.34417000  0.05977300  0.00000000  1.0
  S  S82  1  0.94022700  0.28439600  0.00000000  1.0
  S  S83  1  0.71560400  0.65583000  0.00000000  1.0
  S  S84  1  0.60167500  0.00546300  0.00000000  1.0
  S  S85  1  0.99453700  0.59621200  0.00000000  1.0
  S  S86  1  0.40378800  0.39832500  0.00000000  1.0
  S  S87  1  0.54613600  0.81254700  0.00000000  1.0
  S  S88  1  0.18745300  0.73358900  0.00000000  1.0
  S  S89  1  0.26641100  0.45386400  0.00000000  1.0
  S  S90  1  0.10372100  0.33958300  0.00000000  1.0
  S  S91  1  0.66041700  0.76413800  0.00000000  1.0
  S  S92  1  0.23586200  0.89627900  0.00000000  1.0
  S  S93  1  0.95048800  0.15441300  0.00000000  1.0
  S  S94  1  0.84558700  0.79607600  0.00000000  1.0
  S  S95  1  0.20392400  0.04951200  0.00000000  1.0

获取直接链接