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La3Sm5Ho4

Alexandria ALEX

Alex-ID: agm005696435 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La3Sm5Ho4
Alex-ID
agm005696435
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
413.92
ų
晶胞参数 a
9.8530
Å
晶胞参数 b
9.8530
Å
晶胞参数 c
14.7914
Å
α 角
34.27
°
β 角
34.27
°
γ 角
35.41
°

组成

元素组成（原子分数）
组成信息
化学式
La3Sm5Ho4
La
3.00 · 25.0%
Sm
5.00 · 41.7%
Ho
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2123
eV/atom
形成能
0.2066
eV/atom
校正后总能量
-54.2344
eV
原始总能量
-54.2344
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
20.8055
总磁矩
0.4352
μB

其他信息

原型 ID

A3B4C5_46_spg12

分解产物

La3Sm5 Sm2Ho7 LaHo2

计算时间

2023-07-01 13:10:30.153145

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: agm005696435).

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 agm005696435
data_agm005696435
_cell_length_a     9.85303
_cell_length_b     9.85303
_cell_length_c     14.79142
_cell_angle_alpha  34.27139
_cell_angle_beta   34.27139
_cell_angle_gamma  35.40800
_cell_volume       413.92327
_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 0.71558 0.71558 0.45743 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.28442 0.28442 0.54257 1.00000
  Sm1 Sm 0.36472 0.36472 0.21709 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.66394 0.66394 0.05214 1.00000
  Sm4 Sm 0.33606 0.33606 0.94786 1.00000
  Sm5 Sm 0.63528 0.63528 0.78291 1.00000
  Ho1 Ho 0.98028 0.98028 0.31157 1.00000
  Ho2 Ho 0.87692 0.87692 0.04923 1.00000
  Ho3 Ho 0.12308 0.12308 0.95077 1.00000
  Ho4 Ho 0.01972 0.01972 0.68843 1.00000
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