导航

HEAS Data Platform · 材料科学计算数据库

Ca5Tm3Bi8

Alexandria ALEX

Alex-ID: agm009042182 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ca5Tm3Bi8
Alex-ID
agm009042182
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
533.77
ų
晶胞参数 a
9.1231
Å
晶胞参数 b
9.1231
Å
晶胞参数 c
9.1231
Å
α 角
59.74
°
β 角
59.74
°
γ 角
59.74
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5Tm3Bi8
Ca
5.00 · 31.3%
Tm
3.00 · 18.8%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1170
eV/atom
形成能
-0.6607
eV/atom
校正后总能量
-65.0439
eV
原始总能量
-65.0439
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
15.4913
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_29_spg166

分解产物

Ca11Bi10 TmBi CaBi2

计算时间

2024-03-03 05:40:13.509233

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: agm009042182).

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 agm009042182
data_agm009042182
_cell_length_a     9.12314
_cell_length_b     9.12314
_cell_length_c     9.12314
_cell_angle_alpha  59.74115
_cell_angle_beta   59.74115
_cell_angle_gamma  59.74115
_cell_volume       533.77422
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.76349 0.24992 0.24992 1.00000
  Bi2 Bi 0.24992 0.76349 0.24992 1.00000
  Bi3 Bi 0.24992 0.24992 0.76349 1.00000
  Bi4 Bi 0.75540 0.75540 0.75540 1.00000
  Bi5 Bi 0.23651 0.75008 0.75008 1.00000
  Bi6 Bi 0.75008 0.23651 0.75008 1.00000
  Bi7 Bi 0.75008 0.75008 0.23651 1.00000
  Bi8 Bi 0.24460 0.24460 0.24460 1.00000
获取直接链接