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La2Pm3PaSb6

Alexandria ALEX

Alex-ID: agm045343943 · 空间群: C2/m (#12)

基础信息

化学式
La2Pm3PaSb6
Alex-ID
agm045343943
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
388.68
ų
晶胞参数 a
7.8225
Å
晶胞参数 b
7.8225
Å
晶胞参数 c
7.7839
Å
α 角
80.36
°
β 角
99.64
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2Pm3PaSb6
La
2.00 · 16.7%
Pm
3.00 · 25.0%
Pa
1.00 · 8.3%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-1.0985
eV/atom
校正后总能量
-71.5220
eV
原始总能量
-71.5220
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
6.5030
总磁矩
0.3066
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Pm5PaSb6 Pa3Sb4 Pa3Sb LaSb

计算时间

2025-04-01 18:37:35

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: agm045343943).

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 agm045343943
data_agm045343943
_cell_length_a     7.82255
_cell_length_b     7.82255
_cell_length_c     7.78387
_cell_angle_alpha  80.35814
_cell_angle_beta   99.64186
_cell_angle_gamma  60.00286
_cell_volume       388.68050
_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
  La1 La 0.33454 0.33454 0.00000 1.00000
  La2 La 0.66546 0.66546 0.00000 1.00000
  Pm1 Pm 0.17091 0.17091 0.50000 1.00000
  Pm2 Pm 0.82909 0.82909 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.40460 0.91744 0.24921 1.00000
  Sb2 Sb 0.23674 0.76326 0.74874 1.00000
  Sb3 Sb 0.59540 0.08256 0.75079 1.00000
  Sb4 Sb 0.08256 0.59540 0.24921 1.00000
  Sb5 Sb 0.76326 0.23674 0.25126 1.00000
  Sb6 Sb 0.91744 0.40460 0.75079 1.00000
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