导航

HEAS Data Platform · 材料科学计算数据库

CaAl9Os2

Alexandria ALEX

Alex-ID: agm043573552 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
CaAl9Os2
Alex-ID
agm043573552
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
209.68
ų
晶胞参数 a
8.5947
Å
晶胞参数 b
8.5947
Å
晶胞参数 c
3.2776
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaAl9Os2
Ca
1.00 · 8.3%
Al
9.00 · 75.0%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0992
eV/atom
形成能
-0.3332
eV/atom
校正后总能量
-62.1698
eV
原始总能量
-62.1698
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
3.8583
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_8_spg191

分解产物

Al13Os4 Ca2(Al5Os)3 Al2Os

计算时间

2024-11-09 09:48:09.396687

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: agm043573552).

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 agm043573552
data_agm043573552
_cell_length_a     8.59472
_cell_length_b     8.59472
_cell_length_c     3.27758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       209.67569
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.80622 0.19378 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.80622 0.61244 0.50000 1.00000
  Al5 Al 0.19378 0.80622 0.50000 1.00000
  Al6 Al 0.61244 0.80622 0.50000 1.00000
  Al7 Al 0.19378 0.38756 0.50000 1.00000
  Al8 Al 0.50000 0.00000 0.00000 1.00000
  Al9 Al 0.38756 0.19378 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.00000 1.00000
  Os2 Os 0.33333 0.66667 0.00000 1.00000
获取直接链接