导航

HEAS Data Platform · 材料科学计算数据库

La4SmCo

Alexandria ALEX

Alex-ID: agm005845708 · 空间群: Cmcm (#63)

基础信息

化学式
La4SmCo
Alex-ID
agm005845708
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
409.53
ų
晶胞参数 a
5.8119
Å
晶胞参数 b
7.5968
Å
晶胞参数 c
9.7200
Å
α 角
90.00
°
β 角
107.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La4SmCo
La
8.00 · 66.7%
Sm
2.00 · 16.7%
Co
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1151
eV/atom
形成能
0.0295
eV/atom
校正后总能量
-62.7601
eV
原始总能量
-62.7601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
19.4957
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1123_spg63

分解产物

La4Co Sm

计算时间

2023-07-28 02:47:01.098405

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: agm005845708).

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 agm005845708
data_agm005845708
_cell_length_a     5.81191
_cell_length_b     7.59677
_cell_length_c     9.72003
_cell_angle_alpha  90.00000
_cell_angle_beta   107.39551
_cell_angle_gamma  90.00000
_cell_volume       409.52812
_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 0.89079 0.28056 0.78159 1.00000
  La2 La 0.10921 0.78056 0.21841 1.00000
  La3 La 0.49990 0.03045 0.99980 1.00000
  La4 La 0.50010 0.53045 0.00020 1.00000
  La5 La 0.70206 0.53007 0.40413 1.00000
  La6 La 0.29794 0.03007 0.59587 1.00000
  La7 La 0.70205 0.03121 0.40410 1.00000
  La8 La 0.29795 0.53121 0.59590 1.00000
  Sm1 Sm 0.88296 0.78038 0.76593 1.00000
  Sm2 Sm 0.11704 0.28038 0.23407 1.00000
  Co1 Co 0.59594 0.78074 0.19189 1.00000
  Co2 Co 0.40406 0.28074 0.80811 1.00000
获取直接链接