导航

HEAS Data Platform · 材料科学计算数据库

Ca8(InBi)3

Alexandria ALEX

Alex-ID: agm009901313 · 空间群: C2 (#5)

基础信息

化学式
Ca8(InBi)3
Alex-ID
agm009901313
元素数
3
位点数
14
空间群
C2 (#5)
晶系
monoclinic
体积
473.27
ų
晶胞参数 a
8.6724
Å
晶胞参数 b
8.6724
Å
晶胞参数 c
10.4052
Å
α 角
51.08
°
β 角
51.08
°
γ 角
65.12
°

组成

元素组成(原子分数)
组成信息
化学式
Ca8(InBi)3
Ca
8.00 · 57.1%
In
3.00 · 21.4%
Bi
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1230
eV/atom
形成能
-0.5557
eV/atom
校正后总能量
-43.7480
eV
原始总能量
-43.7480
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
10.1499
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_4_spg166

分解产物

CaIn Ca5Bi3

计算时间

2024-03-23 19:42:07.390260

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: agm009901313).

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 agm009901313
data_agm009901313
_cell_length_a     8.67240
_cell_length_b     8.67240
_cell_length_c     10.40515
_cell_angle_alpha  51.07938
_cell_angle_beta   51.07938
_cell_angle_gamma  65.12235
_cell_volume       473.26562
_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 0.99817 0.39699 0.45461 1.00000
  Ca2 Ca 0.45346 0.13323 0.16920 1.00000
  Ca3 Ca 0.86677 0.54654 0.83080 1.00000
  Ca4 Ca 0.60301 0.00183 0.54539 1.00000
  Ca5 Ca 0.52631 0.59753 0.26374 1.00000
  Ca6 Ca 0.02803 0.85777 0.88684 1.00000
  Ca7 Ca 0.40247 0.47369 0.73626 1.00000
  Ca8 Ca 0.14223 0.97197 0.11316 1.00000
  In1 In 0.02302 0.97698 0.50000 1.00000
  In2 In 0.64429 0.01230 0.84057 1.00000
  In3 In 0.98770 0.35571 0.15943 1.00000
  Bi1 Bi 0.21202 0.27207 0.67518 1.00000
  Bi2 Bi 0.72793 0.78798 0.32482 1.00000
  Bi3 Bi 0.38460 0.61540 0.00000 1.00000
获取直接链接