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La2ThSbAs2

Alexandria ALEX

Alex-ID: agm046448044 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
La2ThSbAs2
Alex-ID
agm046448044
元素数
4
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
182.16
ų
晶胞参数 a
4.3956
Å
晶胞参数 b
4.3956
Å
晶胞参数 c
10.8869
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2ThSbAs2
La
2.00 · 33.3%
Th
1.00 · 16.7%
Sb
1.00 · 16.7%
As
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0233
eV/atom
形成能
-1.4084
eV/atom
校正后总能量
-39.1490
eV
原始总能量
-39.1490
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
1.8799
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_433_spg166

分解产物

La2ThAs3 LaTh4As5 LaSb

计算时间

2025-04-14 09:39:22

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: agm046448044).

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 agm046448044
data_agm046448044
_cell_length_a     4.39556
_cell_length_b     4.39556
_cell_length_c     10.88685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.16327
_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 0.33333 0.66667 0.18124 1.00000
  La2 La 0.66667 0.33333 0.81876 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.65319 1.00000
  As2 As 0.66667 0.33333 0.34681 1.00000
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