导航

HEAS Data Platform · 材料科学计算数据库

LaCe(PmSb2)2

Alexandria ALEX

Alex-ID: agm050856032 · 空间群: I-4m2 (#119)

基础信息

化学式
LaCe(PmSb2)2
Alex-ID
agm050856032
元素数
4
位点数
8
空间群
I-4m2 (#119)
晶系
tetragonal
体积
262.93
ų
晶胞参数 a
7.8443
Å
晶胞参数 b
7.8443
Å
晶胞参数 c
7.8443
Å
α 角
131.79
°
β 角
131.79
°
γ 角
70.57
°

组成

元素组成(原子分数)
组成信息
化学式
LaCe(PmSb2)2
La
1.00 · 12.5%
Ce
1.00 · 12.5%
Pm
2.00 · 25.0%
Sb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-1.1716
eV/atom
校正后总能量
-46.2246
eV
原始总能量
-46.2246
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
7.5153
总磁矩
0.7276
μB

其他信息

原型 ID

ABC2D4_39_spg82

分解产物

La3Ce(PmSb3)2 CePm2Sb3

计算时间

2024-11-08 20:47:07.278316

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: agm050856032).

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 agm050856032
data_agm050856032
_cell_length_a     7.84432
_cell_length_b     7.84432
_cell_length_c     7.84432
_cell_angle_alpha  131.78633
_cell_angle_beta   131.78633
_cell_angle_gamma  70.56671
_cell_volume       262.92589
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Pm1 Pm 0.75000 0.25000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.49858 0.99858 0.50000 1.00000
  Sb2 Sb 0.00142 0.50142 0.50000 1.00000
  Sb3 Sb 0.25237 0.25237 0.00000 1.00000
  Sb4 Sb 0.74763 0.74763 0.00000 1.00000
获取直接链接