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LaZn2H7

Alexandria ALEX

Alex-ID: agm006202041 · 空间群: Cm (#8)

基础信息

化学式
LaZn2H7
Alex-ID
agm006202041
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
101.29
ų
晶胞参数 a
6.6630
Å
晶胞参数 b
6.2875
Å
晶胞参数 c
4.5454
Å
α 角
127.63
°
β 角
42.82
°
γ 角
122.03
°

组成

元素组成(原子分数)
组成信息
化学式
LaZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
La
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0617
eV/atom
形成能
-0.2385
eV/atom
校正后总能量
-32.5466
eV
原始总能量
-32.5466
eV

电子结构

间接带隙
1.7527
eV
直接带隙
1.9827
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_768_spg2

分解产物

ZnH2 LaH3

计算时间

2024-02-01 15:04:13

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: agm006202041).

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 agm006202041
data_agm006202041
_cell_length_a     6.66298
_cell_length_b     6.28750
_cell_length_c     4.54538
_cell_angle_alpha  127.63357
_cell_angle_beta   42.82170
_cell_angle_gamma  122.03090
_cell_volume       101.29090
_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
  H1 H 0.04447 0.85606 0.35471 1.00000
  H2 H 0.67375 0.04365 0.28150 1.00000
  H3 H 0.53429 0.53282 0.67204 1.00000
  H4 H 0.14048 0.19293 0.12128 1.00000
  H5 H 0.37082 0.65240 0.50041 1.00000
  H6 H 0.51893 0.19377 0.12040 1.00000
  H7 H 0.91564 0.53396 0.67139 1.00000
  Zn1 Zn 0.35198 0.98607 0.86932 1.00000
  Zn2 Zn 0.66031 0.70944 0.97678 1.00000
  La1 La 0.02173 0.35628 0.90033 1.00000
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