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Pr6Sb5H

Alexandria ALEX

Alex-ID: agm003676745 · 空间群: C2/m (#12)

基础信息

化学式
Pr6Sb5H
Alex-ID
agm003676745
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
384.97
ų
晶胞参数 a
7.8003
Å
晶胞参数 b
7.7841
Å
晶胞参数 c
7.7713
Å
α 角
59.95
°
β 角
80.37
°
γ 角
70.49
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6Sb5H
Pr
6.00 · 50.0%
Sb
5.00 · 41.7%
H
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1019
eV/atom
形成能
-0.9918
eV/atom
校正后总能量
-64.4567
eV
原始总能量
-64.4567
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
3.9203
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

Pr4Sb3 PrSb PrH2

计算时间

2022-04-09 21:39:42.352170

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: agm003676745).

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 agm003676745
data_agm003676745
_cell_length_a     7.80030
_cell_length_b     7.78410
_cell_length_c     7.77126
_cell_angle_alpha  59.94530
_cell_angle_beta   80.37251
_cell_angle_gamma  70.49242
_cell_volume       384.97144
_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 0.75163 0.08237 0.33459 1.00000
  Pr2 Pr 0.24837 0.58304 0.33459 1.00000
  Pr3 Pr 0.25564 0.25090 1.00000 1.00000
  Pr4 Pr 0.74436 0.74910 0.00000 1.00000
  Pr5 Pr 0.75163 0.41696 0.66541 1.00000
  Pr6 Pr 0.24837 0.91763 0.66541 1.00000
  Sb1 Sb 0.50000 0.16902 0.66196 1.00000
  Sb2 Sb 1.00000 0.33410 0.33181 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66590 0.66819 1.00000
  Sb5 Sb 0.50000 0.83098 0.33804 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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