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MgCu3PH6

Alexandria ALEX

Alex-ID: agm006777531 · 空间群: R3 (#146)

基础信息

化学式
MgCu3PH6
Alex-ID
agm006777531
元素数
4
位点数
11
空间群
R3 (#146)
晶系
trigonal
体积
104.36
ų
晶胞参数 a
4.7097
Å
晶胞参数 b
4.7097
Å
晶胞参数 c
4.7097
Å
α 角
88.52
°
β 角
88.52
°
γ 角
88.52
°

组成

元素组成(原子分数)
组成信息
化学式
MgCu3PH6
Mg
1.00 · 9.1%
Cu
3.00 · 27.3%
P
1.00 · 9.1%
H
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2807
eV/atom
形成能
0.1373
eV/atom
校正后总能量
-37.4124
eV
原始总能量
-37.4124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.7242
eV
费米能级态密度
0.1235
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D6_2_spg146

分解产物

PH4 MgH6 Mg3P2 Cu

计算时间

2024-01-28 02:09:12.131399

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: agm006777531).

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 agm006777531
data_agm006777531
_cell_length_a     4.70971
_cell_length_b     4.70971
_cell_length_c     4.70971
_cell_angle_alpha  88.51527
_cell_angle_beta   88.51527
_cell_angle_gamma  88.51527
_cell_volume       104.36427
_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 0.29709 0.29709 0.29709 1.00000
  Cu1 Cu 0.86804 0.68917 0.39139 1.00000
  Cu2 Cu 0.68917 0.39139 0.86804 1.00000
  Cu3 Cu 0.39139 0.86804 0.68917 1.00000
  P1 P 0.99246 0.99246 0.99246 1.00000
  H1 H 0.90482 0.39604 0.59467 1.00000
  H2 H 0.59467 0.90482 0.39604 1.00000
  H3 H 0.70062 0.38979 0.20536 1.00000
  H4 H 0.20536 0.70062 0.38979 1.00000
  H5 H 0.38979 0.20536 0.70062 1.00000
  H6 H 0.39604 0.59467 0.90482 1.00000
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