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Pm4YH2

Alexandria ALEX

Alex-ID: agm096378232 · 空间群: Cm (#8)

基础信息

化学式
Pm4YH2
Alex-ID
agm096378232
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
174.21
ų
晶胞参数 a
3.6532
Å
晶胞参数 b
5.1682
Å
晶胞参数 c
9.7518
Å
α 角
74.69
°
β 角
79.23
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4YH2
Pm
4.00 · 57.1%
Y
1.00 · 14.3%
H
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0962
eV/atom
形成能
-0.2461
eV/atom
校正后总能量
-33.6677
eV
原始总能量
-33.6677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.0688
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_6195_spg160

分解产物

YH2 Pm

计算时间

2025-04-10 19:39:23

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: agm096378232).

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 agm096378232
data_agm096378232
_cell_length_a     3.65319
_cell_length_b     5.16817
_cell_length_c     9.75178
_cell_angle_alpha  74.68900
_cell_angle_beta   79.22956
_cell_angle_gamma  90.01935
_cell_volume       174.21341
_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 0.71198 0.61205 0.21676 1.00000
  Pm2 Pm 0.91232 0.80983 0.81810 1.00000
  Pm3 Pm 0.11444 0.00346 0.41444 1.00000
  Pm4 Pm 0.51795 0.40155 0.60977 1.00000
  Y1 Y 0.31487 0.20495 0.01237 1.00000
  H1 H 0.81285 0.96830 0.01644 1.00000
  H2 H 0.11560 0.49985 0.41212 1.00000
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