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PaCrH6

Alexandria ALEX

Alex-ID: agm005809727 · 空间群: R-3m (#166)

基础信息

化学式
PaCrH6
Alex-ID
agm005809727
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
57.99
ų
晶胞参数 a
4.3661
Å
晶胞参数 b
4.3215
Å
晶胞参数 c
4.3218
Å
α 角
59.99
°
β 角
60.42
°
γ 角
90.06
°

组成

元素组成(原子分数)
组成信息
化学式
PaCrH6
Pa
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0492
eV/atom
形成能
-0.2204
eV/atom
校正后总能量
-40.3236
eV
原始总能量
-40.3236
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
3.9859
总磁矩
0.9991
μB

其他信息

原型 ID

ABC6_4_spg166

分解产物

PaH4 CrH H2

计算时间

2023-07-10 01:19:04.949940

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: agm005809727).

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 agm005809727
data_agm005809727
_cell_length_a     4.36611
_cell_length_b     4.32151
_cell_length_c     4.32176
_cell_angle_alpha  59.99445
_cell_angle_beta   60.42079
_cell_angle_gamma  90.05774
_cell_volume       57.99070
_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 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75775 0.54216 0.35063 1.00000
  H2 H 0.75742 0.10813 0.78482 1.00000
  H3 H 0.24094 0.89180 0.65049 1.00000
  H4 H 0.24258 0.89187 0.21518 1.00000
  H5 H 0.24225 0.45784 0.64937 1.00000
  H6 H 0.75906 0.10820 0.34951 1.00000
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