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Mg(CuH2)2

Alexandria ALEX

Alex-ID: agm007291389 · 空间群: I-42d (#122)

基础信息

化学式
Mg(CuH2)2
Alex-ID
agm007291389
元素数
3
位点数
14
空间群
I-42d (#122)
晶系
tetragonal
体积
119.28
ų
晶胞参数 a
5.7356
Å
晶胞参数 b
5.7356
Å
晶胞参数 c
5.7356
Å
α 角
125.99
°
β 角
125.99
°
γ 角
79.90
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(CuH2)2
Mg
2.00 · 14.3%
Cu
4.00 · 28.6%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2330
eV/atom
形成能
0.0896
eV/atom
校正后总能量
-44.4919
eV
原始总能量
-44.4919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2537
eV
费米能级态密度
0.9456
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_124_spg88

分解产物

MgH6 Cu MgH2

计算时间

2024-10-21 20:05:09.416338

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: agm007291389).

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 agm007291389
data_agm007291389
_cell_length_a     5.73557
_cell_length_b     5.73557
_cell_length_c     5.73557
_cell_angle_alpha  125.99074
_cell_angle_beta   125.99074
_cell_angle_gamma  79.90336
_cell_volume       119.28425
_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
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.80884 0.62500 0.68384 1.00000
  Cu2 Cu 0.37500 0.05884 0.18384 1.00000
  Cu3 Cu 0.94116 0.12500 0.31616 1.00000
  Cu4 Cu 0.87500 0.19116 0.81616 1.00000
  H1 H 0.58268 0.91368 0.02058 1.00000
  H2 H 0.85691 0.33632 0.16900 1.00000
  H3 H 0.08632 0.10691 0.66900 1.00000
  H4 H 0.89309 0.56210 0.97942 1.00000
  H5 H 0.43790 0.41732 0.33100 1.00000
  H6 H 0.66368 0.83268 0.52058 1.00000
  H7 H 0.16732 0.68790 0.83100 1.00000
  H8 H 0.31210 0.14309 0.47942 1.00000
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