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AlZn2CrH8

Alexandria ALEX

Alex-ID: agm007208097 · 空间群: P-1 (#2)

基础信息

化学式
AlZn2CrH8
Alex-ID
agm007208097
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
101.99
ų
晶胞参数 a
5.1309
Å
晶胞参数 b
5.0958
Å
晶胞参数 c
4.5318
Å
α 角
78.61
°
β 角
104.45
°
γ 角
116.72
°

组成

元素组成(原子分数)
组成信息
化学式
AlZn2CrH8
Al
1.00 · 8.3%
Zn
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0848
eV/atom
形成能
0.0072
eV/atom
校正后总能量
-41.7572
eV
原始总能量
-41.7572
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4325
eV
费米能级态密度
0.7393
总磁矩
0.9999
μB

其他信息

原型 ID

ABC2D8_387_spg2

分解产物

ZnH2 AlH3 CrH

计算时间

2024-01-28 11:50:48.304600

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: agm007208097).

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 agm007208097
data_agm007208097
_cell_length_a     5.13092
_cell_length_b     5.09578
_cell_length_c     4.53182
_cell_angle_alpha  78.60614
_cell_angle_beta   104.45411
_cell_angle_gamma  116.71675
_cell_volume       101.98926
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.70247 0.28954 0.46352 1.00000
  Zn2 Zn 0.29753 0.71046 0.53648 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  H1 H 0.31756 0.08413 0.33712 1.00000
  H2 H 0.33103 0.56798 0.24561 1.00000
  H3 H 0.68244 0.91587 0.66288 1.00000
  H4 H 0.17254 0.84836 0.81758 1.00000
  H5 H 0.82746 0.15164 0.18242 1.00000
  H6 H 0.21356 0.38770 0.86775 1.00000
  H7 H 0.78644 0.61230 0.13225 1.00000
  H8 H 0.66897 0.43202 0.75439 1.00000
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