导航

HEAS Data Platform · 材料科学计算数据库

La4Pm3Sm5

Alexandria ALEX

Alex-ID: agm005696343 · 空间群: P-1 (#2)

基础信息

化学式
La4Pm3Sm5
Alex-ID
agm005696343
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
421.10
ų
晶胞参数 a
7.3234
Å
晶胞参数 b
11.6405
Å
晶胞参数 c
13.2836
Å
α 角
151.30
°
β 角
56.34
°
γ 角
129.26
°

组成

元素组成(原子分数)
组成信息
化学式
La4Pm3Sm5
La
4.00 · 33.3%
Pm
3.00 · 25.0%
Sm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0266
eV/atom
形成能
0.0201
eV/atom
校正后总能量
-57.3386
eV
原始总能量
-57.3386
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
20.2532
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

La3PmSm4 PmSm2 LaPm

计算时间

2023-06-29 13:35:34.297879

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: agm005696343).

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 agm005696343
data_agm005696343
_cell_length_a     7.32339
_cell_length_b     11.64052
_cell_length_c     13.28364
_cell_angle_alpha  151.29765
_cell_angle_beta   56.34288
_cell_angle_gamma  129.25907
_cell_volume       421.09644
_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 0.91771 0.83581 0.66681 1.00000
  La2 La 0.83176 0.66503 0.83284 1.00000
  La3 La 0.16824 0.33497 0.16716 1.00000
  La4 La 0.08229 0.16419 0.33319 1.00000
  Pm1 Pm 0.58012 0.16399 0.33240 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.41988 0.83601 0.66760 1.00000
  Sm1 Sm 0.33119 0.66538 0.83423 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.75169 0.49811 0.99822 1.00000
  Sm4 Sm 0.24831 0.50189 0.00178 1.00000
  Sm5 Sm 0.66881 0.33462 0.16577 1.00000
获取直接链接