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CaEr4Th3Bi8

Alexandria ALEX

Alex-ID: agm044357342 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
CaEr4Th3Bi8
Alex-ID
agm044357342
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
523.48
ų
晶胞参数 a
9.0329
Å
晶胞参数 b
9.0329
Å
晶胞参数 c
9.0329
Å
α 角
60.20
°
β 角
60.20
°
γ 角
60.20
°

组成

元素组成（原子分数）
组成信息
化学式
CaEr4Th3Bi8
Ca
1.00 · 6.3%
Er
4.00 · 25.0%
Th
3.00 · 18.8%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7421
eV/atom
校正后总能量
-85.4417
eV
原始总能量
-85.4417
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7085
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_89_spg5

分解产物

CaEr4Th3Bi8

计算时间

2024-12-02 23:25:36

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044357342).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm044357342
data_agm044357342
_cell_length_a     9.03292
_cell_length_b     9.03292
_cell_length_c     9.03292
_cell_angle_alpha  60.19648
_cell_angle_beta   60.19648
_cell_angle_gamma  60.19648
_cell_volume       523.47761
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74734 0.24611 0.74734 1.00000
  Bi2 Bi 0.24611 0.74734 0.74734 1.00000
  Bi3 Bi 0.75405 0.75405 0.75405 1.00000
  Bi4 Bi 0.74734 0.74734 0.24611 1.00000
  Bi5 Bi 0.25266 0.25266 0.75389 1.00000
  Bi6 Bi 0.24595 0.24595 0.24595 1.00000
  Bi7 Bi 0.75389 0.25266 0.25266 1.00000
  Bi8 Bi 0.25266 0.75389 0.25266 1.00000
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