导航

HEAS Data Platform · 材料科学计算数据库

La3Ho4NpSb8

Alexandria ALEX

Alex-ID: agm045487572 · 空间群: R-3m (#166)

基础信息

化学式
La3Ho4NpSb8
Alex-ID
agm045487572
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
506.20
ų
晶胞参数 a
8.9373
Å
晶胞参数 b
8.9373
Å
晶胞参数 c
8.9373
Å
α 角
60.12
°
β 角
60.12
°
γ 角
60.12
°

组成

元素组成(原子分数)
组成信息
化学式
La3Ho4NpSb8
La
3.00 · 18.8%
Ho
4.00 · 25.0%
Np
1.00 · 6.3%
Sb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
-1.0459
eV/atom
校正后总能量
-95.7514
eV
原始总能量
-95.7514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
11.5926
总磁矩
3.8369
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

Np4Sb5 Np2Sb HoSb LaSb

计算时间

2025-01-30 13:44:32

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: agm045487572).

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 agm045487572
data_agm045487572
_cell_length_a     8.93726
_cell_length_b     8.93726
_cell_length_c     8.93726
_cell_angle_alpha  60.12436
_cell_angle_beta   60.12436
_cell_angle_gamma  60.12436
_cell_volume       506.19682
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75940 0.25050 0.25050 1.00000
  Sb2 Sb 0.25050 0.75940 0.25050 1.00000
  Sb3 Sb 0.24516 0.24516 0.24516 1.00000
  Sb4 Sb 0.25050 0.25050 0.75940 1.00000
  Sb5 Sb 0.74950 0.74950 0.24060 1.00000
  Sb6 Sb 0.75484 0.75484 0.75484 1.00000
  Sb7 Sb 0.74950 0.24060 0.74950 1.00000
  Sb8 Sb 0.24060 0.74950 0.74950 1.00000
获取直接链接