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PmCr2H7

Alexandria ALEX

Alex-ID: agm006209101 · 空间群: Cmm2 (#35)

基础信息

化学式
PmCr2H7
Alex-ID
agm006209101
元素数
3
位点数
10
空间群
Cmm2 (#35)
晶系
orthorhombic
体积
76.69
ų
晶胞参数 a
4.4346
Å
晶胞参数 b
6.3348
Å
晶胞参数 c
4.4112
Å
α 角
134.23
°
β 角
59.73
°
γ 角
110.54
°

组成

元素组成(原子分数)
组成信息
化学式
PmCr2H7
H
7.00 · 70.0%
Pm
1.00 · 10.0%
Cr
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0288
eV/atom
形成能
-0.2809
eV/atom
校正后总能量
-49.4845
eV
原始总能量
-49.4844
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0823
eV
费米能级态密度
4.3708
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_743_spg12

分解产物

CrH PmH3 H2

计算时间

2023-12-18 09:10:29

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: agm006209101).

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 agm006209101
data_agm006209101
_cell_length_a     4.43458
_cell_length_b     6.33480
_cell_length_c     4.41123
_cell_angle_alpha  134.22955
_cell_angle_beta   59.72795
_cell_angle_gamma  110.54276
_cell_volume       76.68780
_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 0.19229 0.93004 0.57266 1.00000
  H2 H 0.75377 0.93079 0.57071 1.00000
  H3 H 0.47401 0.62598 0.76683 1.00000
  H4 H 0.97291 0.12199 0.26341 1.00000
  H5 H 0.47314 0.57179 0.21288 1.00000
  H6 H 0.47277 0.12218 0.26358 1.00000
  H7 H 0.97303 0.62625 0.76711 1.00000
  Pm1 Pm 0.97357 0.38990 0.03095 1.00000
  Cr1 Cr 0.32496 0.86784 0.80720 1.00000
  Cr2 Cr 0.62195 0.87062 0.21285 1.00000
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