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Ca5GeAs8

Alexandria ALEX

Alex-ID: agm006116797 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
Ca5GeAs8
Alex-ID
agm006116797
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
360.33
ų
晶胞参数 a
7.8995
Å
晶胞参数 b
7.8995
Å
晶胞参数 c
7.8995
Å
α 角
102.65
°
β 角
102.65
°
γ 角
124.20
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5GeAs8
Ca
5.00 · 35.7%
Ge
1.00 · 7.1%
As
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1463
eV/atom
形成能
-0.6607
eV/atom
校正后总能量
-61.0731
eV
原始总能量
-61.0731
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
5.7405
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_113_spg82

分解产物

Ca2As3 CaAs3 Ca3(GeAs2)2

计算时间

2023-08-11 01:48:06.586488

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: agm006116797).

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 agm006116797
data_agm006116797
_cell_length_a     7.89952
_cell_length_b     7.89952
_cell_length_c     7.89952
_cell_angle_alpha  102.64968
_cell_angle_beta   102.64968
_cell_angle_gamma  124.19571
_cell_volume       360.33043
_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 0.93386 0.35877 0.94108 1.00000
  Ca2 Ca 0.64123 0.58231 0.57510 1.00000
  Ca3 Ca 0.41769 0.99278 0.05892 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.00722 0.06614 0.42490 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  As1 As 0.97239 0.76810 0.08120 1.00000
  As2 As 0.23190 0.31310 0.20429 1.00000
  As3 As 0.46002 0.74529 0.31358 1.00000
  As4 As 0.25471 0.56829 0.71474 1.00000
  As5 As 0.85356 0.53998 0.28526 1.00000
  As6 As 0.10881 0.02761 0.79571 1.00000
  As7 As 0.68690 0.89119 0.91880 1.00000
  As8 As 0.43171 0.14644 0.68642 1.00000
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