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MnZnCuH6

Alexandria ALEX

Alex-ID: agm007663672 · 空间群: P312 (#149)

基础信息

化学式
MnZnCuH6
Alex-ID
agm007663672
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
89.19
ų
晶胞参数 a
4.6228
Å
晶胞参数 b
4.6234
Å
晶胞参数 c
4.8199
Å
α 角
89.97
°
β 角
90.11
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
MnZnCuH6
Mn
1.00 · 11.1%
Zn
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0816
eV/atom
形成能
0.0260
eV/atom
校正后总能量
-33.8125
eV
原始总能量
-33.8125
eV

电子结构

间接带隙
0.2918
eV
直接带隙
0.7379
eV
费米能级态密度
0.0456
总磁矩
2.0285
μB

其他信息

原型 ID

ABCD6_145_spg5

分解产物

MnH2 Zn8Cu5 MnZn2H5 CuH4

计算时间

2024-02-10 16:50:35

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: agm007663672).

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 agm007663672
data_agm007663672
_cell_length_a     4.62284
_cell_length_b     4.62344
_cell_length_c     4.81995
_cell_angle_alpha  89.97329
_cell_angle_beta   90.11370
_cell_angle_gamma  120.02631
_cell_volume       89.19308
_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
  Mn1 Mn 0.14806 0.85179 0.50002 1.00000
  Zn1 Zn 0.14828 0.85247 1.00000 1.00000
  Cu1 Cu 0.81482 0.18507 0.50001 1.00000
  H1 H 0.07349 0.09593 0.70896 1.00000
  H2 H 0.46692 0.09565 0.29112 1.00000
  H3 H 0.07177 0.53257 0.29093 1.00000
  H4 H 0.90373 0.92669 0.29087 1.00000
  H5 H 0.90531 0.53264 0.70911 1.00000
  H6 H 0.46766 0.92747 0.70907 1.00000
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