Cs2Hg27
传统材料 TRAMP-ID: mp-568335 · 空间群: Im-3 (#204)
基础信息
化学式
Cs2Hg27
MP-ID
mp-568335
元素数
2
位点数
87
密度
11.2658
g/cm³
体积
2,512.40
ų
晶胞参数 a
14.8333
Å
晶胞参数 b
14.8333
Å
晶胞参数 c
14.8333
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Im-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
堆积分数
0.6802
能量属性
形成能/原子
-0.08634
eV/atom
能量/原子
-0.43727
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-0.4373
eV/atom
体积/原子
28.88
ų
c/a 比
1.0000
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
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
Hg · 0.931
元素家族
N/A
溶质分数
0.069
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.597
家族
Binary Alloy
基质元素
Hg · 0.931
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-568335
参考引用
The crystal structure and related material properties of Cs2Hg27 were obtained from the Materials Project database (MP-ID: mp-568335, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Cs2Hg27
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.83327798
_cell_length_b 14.83327763
_cell_length_c 14.83327753
_cell_angle_alpha 109.47122048
_cell_angle_beta 109.47122001
_cell_angle_gamma 109.47122172
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Hg27
_chemical_formula_sum 'Cs6 Hg81'
_cell_volume 2512.40408661
_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
Cs Cs0 1 0.50000000 0.30440231 0.80440231 1.0
Cs Cs1 1 0.80440231 0.50000000 0.30440231 1.0
Cs Cs2 1 0.69559769 0.19559769 0.50000000 1.0
Cs Cs3 1 0.30440231 0.80440231 0.50000000 1.0
Cs Cs4 1 0.50000000 0.69559769 0.19559769 1.0
Cs Cs5 1 0.19559769 0.50000000 0.69559769 1.0
Hg Hg6 1 0.49329471 0.58778778 0.90550793 1.0
Hg Hg7 1 0.45838985 0.72491029 0.73347956 1.0
Hg Hg8 1 0.90550793 0.49329471 0.58778778 1.0
Hg Hg9 1 0.72491029 0.26652044 0.99143073 1.0
Hg Hg10 1 0.31772015 0.41221222 0.90550793 1.0
Hg Hg11 1 0.06300136 0.16876566 0.89423570 1.0
Hg Hg12 1 0.16876566 0.10576430 0.27452996 1.0
Hg Hg13 1 0.54161015 0.27508971 0.26652044 1.0
Hg Hg14 1 0.28526071 0.38627410 0.10101339 1.0
Hg Hg15 1 0.00856927 0.27508971 0.73347956 1.0
Hg Hg16 1 0.83123434 0.10576430 0.93699864 1.0
Hg Hg17 1 0.96605492 0.17496144 0.49488146 1.0
Hg Hg18 1 0.50511854 0.68007998 0.47117346 1.0
Hg Hg19 1 0.31992002 0.82503856 0.79109348 1.0
Hg Hg20 1 0.68007998 0.17496144 0.20890652 1.0
Hg Hg21 1 0.50511854 0.03394508 0.82503856 1.0
Hg Hg22 1 -0.00000000 -0.00000000 0.64874486 1.0
Hg Hg23 1 0.90550793 0.31772015 0.41221222 1.0
Hg Hg24 1 0.10101339 0.28526071 0.38627410 1.0
Hg Hg25 1 0.49488146 0.31992002 0.52882654 1.0
Hg Hg26 1 0.09449207 0.50670529 0.41221222 1.0
Hg Hg27 1 0.26652044 0.99143073 0.72491029 1.0
Hg Hg28 1 0.49488146 0.96605492 0.17496144 1.0
Hg Hg29 1 0.00000000 0.35125514 0.00000000 1.0
Hg Hg30 1 0.58778778 0.90550793 0.49329471 1.0
Hg Hg31 1 0.26652044 0.54161015 0.27508971 1.0
Hg Hg32 1 0.20890652 0.68007998 0.17496144 1.0
Hg Hg33 1 1.00000000 0.64874486 1.00000000 1.0
Hg Hg34 1 0.73347956 0.45838985 0.72491029 1.0
Hg Hg35 1 0.52882654 0.20890652 0.03394508 1.0
Hg Hg36 1 0.27508971 0.73347956 0.00856927 1.0
Hg Hg37 1 0.71473929 0.81575367 0.10101339 1.0
Hg Hg38 1 0.96605492 0.47117346 0.79109348 1.0
Hg Hg39 1 0.64874486 0.64874486 0.64874486 1.0
Hg Hg40 1 0.38627410 0.10101339 0.28526071 1.0
Hg Hg41 1 0.35125514 -0.00000000 1.00000000 1.0
Hg Hg42 1 0.10576430 0.93699864 0.83123434 1.0
Hg Hg43 1 0.68227985 0.58778778 0.09449207 1.0
Hg Hg44 1 0.41221222 0.09449207 0.50670529 1.0
Hg Hg45 1 0.79109348 0.31992002 0.82503856 1.0
Hg Hg46 1 0.73347956 0.00856927 0.27508971 1.0
Hg Hg47 1 0.89423570 0.06300136 0.16876566 1.0
Hg Hg48 1 0.47117346 0.79109348 0.96605492 1.0
Hg Hg49 1 0.58778778 0.09449207 0.68227985 1.0
Hg Hg50 1 0.72491029 0.73347956 0.45838985 1.0
Hg Hg51 1 0.16876566 0.89423570 0.06300136 1.0
Hg Hg52 1 0.20890652 0.03394508 0.52882654 1.0
Hg Hg53 1 0.79109348 0.96605492 0.47117346 1.0
Hg Hg54 1 0.72547004 0.83123434 0.89423570 1.0
Hg Hg55 1 0.89423570 0.72547004 0.83123434 1.0
Hg Hg56 1 0.52882654 0.49488146 0.31992002 1.0
Hg Hg57 1 0.35125514 0.35125514 0.35125514 1.0
Hg Hg58 1 0.28526071 0.18424633 0.89898661 1.0
Hg Hg59 1 0.61372590 0.89898661 0.71473929 1.0
Hg Hg60 1 0.81575367 0.10101339 0.71473929 1.0
Hg Hg61 1 0.64874486 -0.00000000 0.00000000 1.0
Hg Hg62 1 0.89898661 0.71473929 0.61372590 1.0
Hg Hg63 1 0.93699864 0.83123434 0.10576430 1.0
Hg Hg64 1 0.83123434 0.89423570 0.72547004 1.0
Hg Hg65 1 0.68007998 0.47117346 0.50511854 1.0
Hg Hg66 1 0.82503856 0.50511854 0.03394508 1.0
Hg Hg67 1 0.50670529 0.41221222 0.09449207 1.0
Hg Hg68 1 0.31992002 0.52882654 0.49488146 1.0
Hg Hg69 1 0.99143073 0.72491029 0.26652044 1.0
Hg Hg70 1 0.82503856 0.79109348 0.31992002 1.0
Hg Hg71 1 0.03394508 0.82503856 0.50511854 1.0
Hg Hg72 1 -0.00000000 -0.00000000 0.35125514 1.0
Hg Hg73 1 0.71473929 0.61372590 0.89898661 1.0
Hg Hg74 1 0.89898661 0.28526071 0.18424633 1.0
Hg Hg75 1 0.09449207 0.68227985 0.58778778 1.0
Hg Hg76 1 0.47117346 0.50511854 0.68007998 1.0
Hg Hg77 1 0.03394508 0.52882654 0.20890652 1.0
Hg Hg78 1 0.17496144 0.49488146 0.96605492 1.0
Hg Hg79 1 -0.00000000 -0.00000000 -0.00000000 1.0
Hg Hg80 1 0.10576430 0.27452996 0.16876566 1.0
Hg Hg81 1 0.41221222 0.90550793 0.31772015 1.0
Hg Hg82 1 0.17496144 0.20890652 0.68007998 1.0
Hg Hg83 1 0.27508971 0.26652044 0.54161015 1.0
Hg Hg84 1 0.18424633 0.89898661 0.28526071 1.0
Hg Hg85 1 0.10101339 0.71473929 0.81575367 1.0
Hg Hg86 1 0.27452996 0.16876566 0.10576430 1.0