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Ca4Bi8Pt3

Alexandria ALEX

Alex-ID: agm005707453 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
Ca4Bi8Pt3
Alex-ID
agm005707453
元素数
3
位点数
15
空间群
P-4m2 (#115)
晶系
tetragonal
体积
421.05
ų
晶胞参数 a
4.7116
Å
晶胞参数 b
4.7116
Å
晶胞参数 c
18.9669
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca4Bi8Pt3
Ca
4.00 · 26.7%
Bi
8.00 · 53.3%
Pt
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.0484
eV/atom
形成能
-0.5248
eV/atom
校正后总能量
-65.1917
eV
原始总能量
-65.1917
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0291
eV
费米能级态密度
8.9260
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_1_spg115

分解产物

CaBiPt CaBi2 Bi2Pt

计算时间

2023-06-29 18:00:35.145561

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: agm005707453).

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 agm005707453
data_agm005707453
_cell_length_a     4.71161
_cell_length_b     4.71161
_cell_length_c     18.96691
_cell_angle_alpha  90.00003
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       421.05122
_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 0.38748 1.00000
  Ca2 Ca 0.50000 0.00000 0.89144 1.00000
  Ca3 Ca 0.00000 0.50000 0.10856 1.00000
  Ca4 Ca 0.00000 0.50000 0.61252 1.00000
  Bi1 Bi 0.50000 0.00000 0.07739 1.00000
  Bi2 Bi 0.50000 0.00000 0.58370 1.00000
  Bi3 Bi 0.00000 0.50000 0.41630 1.00000
  Bi4 Bi 0.00000 0.50000 0.92261 1.00000
  Bi5 Bi 0.50000 0.50000 0.24353 1.00000
  Bi6 Bi 0.50000 0.50000 0.75647 1.00000
  Bi7 Bi 0.00000 1.00000 0.25107 1.00000
  Bi8 Bi 1.00000 0.00000 0.74893 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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