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CsMg14Al

Alexandria ALEX

Alex-ID: agm005246196 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
CsMg14Al
Alex-ID
agm005246196
元素数
3
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
403.25
ų
晶胞参数 a
6.4457
Å
晶胞参数 b
6.4457
Å
晶胞参数 c
10.6319
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.09
°

组成

元素组成（原子分数）
组成信息
化学式
CsMg14Al
Cs
1.00 · 6.3%
Mg
14.00 · 87.5%
Al
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.1780
eV/atom
形成能
0.1732
eV/atom
校正后总能量
-24.1549
eV
原始总能量
-24.1549
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
7.4233
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_11_spg38

分解产物

Mg17Al12 Cs Mg

计算时间

2023-05-07 05:18:47.463955

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: agm005246196).

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 agm005246196
data_agm005246196
_cell_length_a     6.44574
_cell_length_b     6.44574
_cell_length_c     10.63189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09299
_cell_volume       403.24695
_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
  Cs1 Cs 0.27445 0.72555 0.50000 1.00000
  Mg1 Mg 0.87601 0.12399 0.00000 1.00000
  Mg2 Mg 0.35402 0.64598 0.00000 1.00000
  Mg3 Mg 0.33641 0.23828 0.50000 1.00000
  Mg4 Mg 0.39740 0.17495 0.00000 1.00000
  Mg5 Mg 0.76172 0.66359 0.50000 1.00000
  Mg6 Mg 0.82505 0.60260 0.00000 1.00000
  Mg7 Mg 0.16551 0.33070 0.23991 1.00000
  Mg8 Mg 0.16551 0.33070 0.76009 1.00000
  Mg9 Mg 0.66930 0.83449 0.23991 1.00000
  Mg10 Mg 0.66930 0.83449 0.76009 1.00000
  Mg11 Mg 0.67245 0.32755 0.26340 1.00000
  Mg12 Mg 0.67245 0.32755 0.73660 1.00000
  Mg13 Mg 0.15412 0.84588 0.20577 1.00000
  Mg14 Mg 0.15412 0.84588 0.79423 1.00000
  Al1 Al 0.85218 0.14782 0.50000 1.00000
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