导航

HEAS Data Platform · 材料科学计算数据库

La3Sm2ThSb6

Alexandria ALEX

Alex-ID: agm035822010 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La3Sm2ThSb6
Alex-ID
agm035822010
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
400.92
ų
晶胞参数 a
10.1705
Å
晶胞参数 b
10.1705
Å
晶胞参数 c
9.1174
Å
α 角
77.23
°
β 角
102.77
°
γ 角
154.12
°

组成

元素组成（原子分数）
组成信息
化学式
La3Sm2ThSb6
La
3.00 · 25.0%
Sm
2.00 · 16.7%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0055
eV/atom
形成能
-1.1948
eV/atom
校正后总能量
-70.7232
eV
原始总能量
-70.7232
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5788
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_521_spg12

分解产物

Sm5ThSb6 La5ThSb6

计算时间

2024-11-29 18:02:56.380992

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: agm035822010).

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 agm035822010
data_agm035822010
_cell_length_a     10.17053
_cell_length_b     10.17053
_cell_length_c     9.11735
_cell_angle_alpha  77.22550
_cell_angle_beta   102.77450
_cell_angle_gamma  154.11991
_cell_volume       400.91686
_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 0.50000 0.00000 1.00000
  La2 La 0.16632 0.83368 0.83379 1.00000
  La3 La 0.83368 0.16632 0.16621 1.00000
  Sm1 Sm 0.83117 0.16883 0.66592 1.00000
  Sm2 Sm 0.16883 0.83117 0.33408 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66583 0.33417 0.57757 1.00000
  Sb2 Sb 0.66697 0.33303 0.08929 1.00000
  Sb3 Sb 0.33417 0.66583 0.42243 1.00000
  Sb4 Sb 0.00282 0.99718 0.25666 1.00000
  Sb5 Sb 0.99718 0.00282 0.74334 1.00000
  Sb6 Sb 0.33303 0.66697 0.91071 1.00000
获取直接链接