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PrCrH5

Alexandria ALEX

Alex-ID: agm005780098 · 空间群: Immm (#71)

基础信息

化学式
PrCrH5
Alex-ID
agm005780098
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
130.81
ų
晶胞参数 a
4.6402
Å
晶胞参数 b
4.6402
Å
晶胞参数 c
7.6669
Å
α 角
65.68
°
β 角
65.68
°
γ 角
65.29
°

组成

元素组成(原子分数)
组成信息
化学式
PrCrH5
Pr
2.00 · 14.3%
Cr
2.00 · 14.3%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1053
eV/atom
形成能
-0.2901
eV/atom
校正后总能量
-65.2732
eV
原始总能量
-65.2732
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0167
eV
费米能级态密度
3.7120
总磁矩
5.9909
μB

其他信息

原型 ID

ABC5_405_spg71

分解产物

CrH PrH3 H2

计算时间

2023-07-10 00:48:15.729652

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: agm005780098).

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 agm005780098
data_agm005780098
_cell_length_a     4.64020
_cell_length_b     4.64020
_cell_length_c     7.66692
_cell_angle_alpha  65.67972
_cell_angle_beta   65.67972
_cell_angle_gamma  65.29273
_cell_volume       130.80513
_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
  Pr1 Pr 0.49997 0.50003 0.75000 1.00000
  Pr2 Pr 0.50003 0.49997 0.25000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.42496 0.90351 0.91784 1.00000
  H2 H 0.57493 0.09758 0.58174 1.00000
  H3 H 0.90351 0.42496 0.41784 1.00000
  H4 H 0.99995 0.00005 0.75000 1.00000
  H5 H 0.90242 0.42507 0.91826 1.00000
  H6 H 0.09758 0.57493 0.08174 1.00000
  H7 H 0.00005 0.99995 0.25000 1.00000
  H8 H 0.09649 0.57504 0.58216 1.00000
  H9 H 0.42507 0.90242 0.41826 1.00000
  H10 H 0.57504 0.09649 0.08216 1.00000
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