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Al2CrCoH8

Alexandria ALEX

Alex-ID: agm007176072 · 空间群: P1 (#1)

基础信息

化学式
Al2CrCoH8
Alex-ID
agm007176072
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
80.18
ų
晶胞参数 a
4.6608
Å
晶胞参数 b
4.6940
Å
晶胞参数 c
4.7232
Å
α 角
70.75
°
β 角
117.65
°
γ 角
117.70
°

组成

元素组成(原子分数)
组成信息
化学式
Al2CrCoH8
Al
2.00 · 16.7%
Cr
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1267
eV/atom
形成能
-0.0389
eV/atom
校正后总能量
-50.6234
eV
原始总能量
-50.6234
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
2.6714
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1886_spg1

分解产物

AlH3 CrH AlH9 AlCo

计算时间

2024-01-28 09:09:00.058418

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: agm007176072).

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 agm007176072
data_agm007176072
_cell_length_a     4.66082
_cell_length_b     4.69398
_cell_length_c     4.72324
_cell_angle_alpha  70.74969
_cell_angle_beta   117.65174
_cell_angle_gamma  117.70389
_cell_volume       80.17892
_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
  Al1 Al 0.39566 0.14295 0.63511 1.00000
  Al2 Al 0.44302 0.66333 0.13214 1.00000
  Cr1 Cr 0.08356 0.54403 0.51776 1.00000
  Co1 Co 0.94655 0.13195 0.07069 1.00000
  H1 H 0.92236 0.75716 0.12198 1.00000
  H2 H 0.81449 0.20876 0.27526 1.00000
  H3 H 0.92533 0.45393 0.84905 1.00000
  H4 H 0.63597 0.35725 0.34891 1.00000
  H5 H 0.45446 0.50266 0.76519 1.00000
  H6 H 0.98278 0.13221 0.74621 1.00000
  H7 H 0.41237 0.82829 0.42101 1.00000
  H8 H 0.98345 0.77748 0.61669 1.00000
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