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PmIn(H4Ru)2

Alexandria ALEX

Alex-ID: agm004875588 · 空间群: C2/m (#12)

基础信息

化学式
PmIn(H4Ru)2
Alex-ID
agm004875588
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
107.49
ų
晶胞参数 a
4.3969
Å
晶胞参数 b
4.7186
Å
晶胞参数 c
6.4964
Å
α 角
66.62
°
β 角
70.22
°
γ 角
62.23
°

组成

元素组成(原子分数)
组成信息
化学式
PmIn(H4Ru)2
Pm
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0871
eV/atom
形成能
-0.2596
eV/atom
校正后总能量
-55.1052
eV
原始总能量
-55.1051
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0213
eV
费米能级态密度
1.1148
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_328_spg12

分解产物

InH2Ru InH5Ru PmH5Ru

计算时间

2023-01-01 22:27:43.207075

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: agm004875588).

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 agm004875588
data_agm004875588
_cell_length_a     4.39686
_cell_length_b     4.71859
_cell_length_c     6.49643
_cell_angle_alpha  66.62127
_cell_angle_beta   70.22022
_cell_angle_gamma  62.23096
_cell_volume       107.49426
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92161 0.49493 0.66184 1.00000
  H2 H 0.70431 0.46995 0.12143 1.00000
  H3 H 0.07839 0.50507 0.33816 1.00000
  H4 H 0.29569 0.53005 0.87857 1.00000
  H5 H 0.55540 0.04687 0.33319 1.00000
  H6 H 0.44460 0.95313 0.66681 1.00000
  H7 H 0.06454 0.04687 0.33319 1.00000
  H8 H 0.93546 0.95313 0.66681 1.00000
  Ru1 Ru 0.28469 0.28188 0.14874 1.00000
  Ru2 Ru 0.71531 0.71812 0.85126 1.00000
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