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PmMgH7Au2

Alexandria ALEX

Alex-ID: agm006776012 · 空间群: P1 (#1)

基础信息

化学式
PmMgH7Au2
Alex-ID
agm006776012
元素数
4
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
127.96
ų
晶胞参数 a
3.7193
Å
晶胞参数 b
4.5418
Å
晶胞参数 c
8.1123
Å
α 角
107.30
°
β 角
101.11
°
γ 角
91.09
°

组成

元素组成(原子分数)
组成信息
化学式
PmMgH7Au2
Pm
1.00 · 9.1%
Mg
1.00 · 9.1%
H
7.00 · 63.6%
Au
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1680
eV/atom
形成能
-0.2135
eV/atom
校正后总能量
-37.9262
eV
原始总能量
-37.9262
eV

电子结构

间接带隙
1.0143
eV
直接带隙
1.4535
eV
费米能级态密度
-0.0049
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D7_26_spg119

分解产物

PmH3 MgH6 MgAu3 H6Au

计算时间

2024-01-28 08:00:58.883056

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: agm006776012).

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 agm006776012
data_agm006776012
_cell_length_a     3.71927
_cell_length_b     4.54180
_cell_length_c     8.11228
_cell_angle_alpha  107.29770
_cell_angle_beta   101.10700
_cell_angle_gamma  91.08755
_cell_volume       127.95974
_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
  Pm1 Pm 0.51286 0.55059 0.99496 1.00000
  Mg1 Mg 0.74925 0.32635 0.50988 1.00000
  H1 H 0.60853 0.05006 0.20316 1.00000
  H2 H 0.03255 0.81735 0.02517 1.00000
  H3 H 0.89994 0.35468 0.78944 1.00000
  H4 H 0.83929 0.78922 0.51769 1.00000
  H5 H 0.10946 0.56809 0.21423 1.00000
  H6 H 0.22131 0.20602 0.45384 1.00000
  H7 H 0.45598 0.96888 0.86881 1.00000
  Au1 Au 0.70293 0.92420 0.70868 1.00000
  Au2 Au 0.11788 0.19456 0.21413 1.00000
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