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PmH7W2

Alexandria ALEX

Alex-ID: agm006202829 · 空间群: P2/m (#10)

基础信息

化学式
PmH7W2
Alex-ID
agm006202829
元素数
3
位点数
10
空间群
P2/m (#10)
晶系
monoclinic
体积
80.75
ų
晶胞参数 a
4.5807
Å
晶胞参数 b
3.1672
Å
晶胞参数 c
11.0058
Å
α 角
90.07
°
β 角
121.08
°
γ 角
46.22
°

组成

元素组成(原子分数)
组成信息
化学式
PmH7W2
H
7.00 · 70.0%
W
2.00 · 20.0%
Pm
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2931
eV/atom
形成能
0.0243
eV/atom
校正后总能量
-53.0921
eV
原始总能量
-53.0921
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0368
eV
费米能级态密度
1.7487
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_520_spg2

分解产物

PmH3 H2 W

计算时间

2023-12-01 06:22:55

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: agm006202829).

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 agm006202829
data_agm006202829
_cell_length_a     4.58071
_cell_length_b     3.16717
_cell_length_c     11.00580
_cell_angle_alpha  90.07461
_cell_angle_beta   121.07818
_cell_angle_gamma  46.22042
_cell_volume       80.74852
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.96757 0.03220 0.20619 1.00000
  H3 H 0.74002 0.25899 0.39274 1.00000
  H4 H 0.25998 0.74101 0.60726 1.00000
  H5 H 0.56122 0.93873 0.22302 1.00000
  H6 H 0.43878 0.06127 0.77698 1.00000
  H7 H 0.03243 0.96780 0.79381 1.00000
  W1 W 0.63046 0.87083 0.65046 1.00000
  W2 W 0.36954 0.12917 0.34954 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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