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Pa2CrH6

Alexandria ALEX

Alex-ID: agm005779014 · 空间群: P2_1/c (#14)

基础信息

化学式
Pa2CrH6
Alex-ID
agm005779014
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
170.70
ų
晶胞参数 a
6.3979
Å
晶胞参数 b
4.0572
Å
晶胞参数 c
6.9440
Å
α 角
90.00
°
β 角
108.73
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2CrH6
Pa
4.00 · 22.2%
Cr
2.00 · 11.1%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1325
eV/atom
形成能
-0.2842
eV/atom
校正后总能量
-101.2334
eV
原始总能量
-101.2334
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0210
eV
费米能级态密度
11.6152
总磁矩
1.4984
μB

其他信息

原型 ID

AB2C6_2517_spg14

分解产物

Cr PaH3

计算时间

2023-07-07 08:52:24.864535

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: agm005779014).

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 agm005779014
data_agm005779014
_cell_length_a     6.39791
_cell_length_b     4.05721
_cell_length_c     6.94398
_cell_angle_alpha  90.00000
_cell_angle_beta   108.73325
_cell_angle_gamma  90.00000
_cell_volume       170.70099
_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
  Pa1 Pa 0.99488 0.38627 0.77180 1.00000
  Pa2 Pa 0.50512 0.88627 0.72820 1.00000
  Pa3 Pa 0.49488 0.11373 0.27180 1.00000
  Pa4 Pa 0.00512 0.61373 0.22820 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.84681 0.12744 0.26555 1.00000
  H2 H 0.77000 0.84045 0.55073 1.00000
  H3 H 0.88195 0.85229 0.89588 1.00000
  H4 H 0.61805 0.35229 0.60412 1.00000
  H5 H 0.73000 0.34045 0.94927 1.00000
  H6 H 0.65319 0.62744 0.23445 1.00000
  H7 H 0.15319 0.87256 0.73445 1.00000
  H8 H 0.23000 0.15955 0.44927 1.00000
  H9 H 0.11805 0.14771 0.10412 1.00000
  H10 H 0.38195 0.64771 0.39588 1.00000
  H11 H 0.27000 0.65955 0.05073 1.00000
  H12 H 0.34681 0.37256 0.76555 1.00000
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