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Ca5As3H

Alexandria ALEX

Alex-ID: agm006417543 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Ca5As3H
Alex-ID
agm006417543
元素数
3
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
429.82
ų
晶胞参数 a
8.7584
Å
晶胞参数 b
8.7584
Å
晶胞参数 c
8.7584
Å
α 角
125.45
°
β 角
125.45
°
γ 角
80.80
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5As3H
Ca
10.00 · 55.6%
As
6.00 · 33.3%
H
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0195
eV/atom
形成能
-1.0994
eV/atom
校正后总能量
-74.1864
eV
原始总能量
-74.1864
eV

电子结构

间接带隙
0.8062
eV
直接带隙
1.3229
eV
费米能级态密度
-0.0516
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_23_spg140

分解产物

Ca5As3H

计算时间

2024-03-01 03:59:06.607885

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: agm006417543).

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 agm006417543
data_agm006417543
_cell_length_a     8.75839
_cell_length_b     8.75839
_cell_length_c     8.75839
_cell_angle_alpha  125.44839
_cell_angle_beta   125.44839
_cell_angle_gamma  80.79666
_cell_volume       429.82025
_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 0.70900 0.51365 0.50000 1.00000
  Ca2 Ca 0.01365 0.20899 0.50000 1.00000
  Ca3 Ca 0.51365 0.01365 0.80465 1.00000
  Ca4 Ca 0.20899 0.70900 0.19535 1.00000
  Ca5 Ca 0.29101 0.48635 0.50000 1.00000
  Ca6 Ca 0.98635 0.79100 0.50000 1.00000
  Ca7 Ca 0.48635 0.98635 0.19535 1.00000
  Ca8 Ca 0.79100 0.29101 0.80465 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.00000 0.00000 0.00000 1.00000
  As1 As 0.34476 0.15524 0.50000 1.00000
  As2 As 0.65524 0.84476 0.50000 1.00000
  As3 As 0.15524 0.65524 0.81049 1.00000
  As4 As 0.84476 0.34476 0.18951 1.00000
  As5 As 0.25000 0.25000 0.00000 1.00000
  As6 As 0.75000 0.75000 0.00000 1.00000
  H1 H 0.75000 0.25000 0.50000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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