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Ca5TlBi6

Alexandria ALEX

Alex-ID: agm006111637 · 空间群: C2/m (#12)

基础信息

化学式
Ca5TlBi6
Alex-ID
agm006111637
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
375.74
ų
晶胞参数 a
5.8632
Å
晶胞参数 b
9.4019
Å
晶胞参数 c
10.4396
Å
α 角
123.03
°
β 角
116.49
°
γ 角
97.28
°

组成

元素组成(原子分数)
组成信息
化学式
Ca5TlBi6
Ca
5.00 · 41.7%
Tl
1.00 · 8.3%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0448
eV/atom
形成能
-0.6121
eV/atom
校正后总能量
-43.0077
eV
原始总能量
-43.0077
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
4.1174
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_71_spg12

分解产物

Ca11TlBi9 Tl2Bi CaBi2

计算时间

2023-08-20 04:02:16.296266

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: agm006111637).

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 agm006111637
data_agm006111637
_cell_length_a     5.86317
_cell_length_b     9.40186
_cell_length_c     10.43962
_cell_angle_alpha  123.03004
_cell_angle_beta   116.48790
_cell_angle_gamma  97.27956
_cell_volume       375.74148
_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 0.52070 0.15361 0.84568 1.00000
  Ca2 Ca 0.01321 0.33090 0.66962 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.98679 0.66910 0.33038 1.00000
  Ca5 Ca 0.47930 0.84639 0.15432 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.26395 0.08526 0.42926 1.00000
  Bi2 Bi 0.74932 0.57050 0.91473 1.00000
  Bi3 Bi 0.76530 0.26511 0.26505 1.00000
  Bi4 Bi 0.23470 0.73489 0.73495 1.00000
  Bi5 Bi 0.25068 0.42950 0.08527 1.00000
  Bi6 Bi 0.73605 0.91474 0.57074 1.00000
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