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La2Nd(ThSb2)3

Alexandria ALEX

Alex-ID: agm039767979 · 空间群: C2/m (#12)

基础信息

化学式
La2Nd(ThSb2)3
Alex-ID
agm039767979
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
398.26
ų
晶胞参数 a
10.1640
Å
晶胞参数 b
10.1640
Å
晶胞参数 c
9.1004
Å
α 角
77.05
°
β 角
102.95
°
γ 角
154.20
°

组成

元素组成(原子分数)
组成信息
化学式
La2Nd(ThSb2)3
La
2.00 · 16.7%
Nd
1.00 · 8.3%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-1.0956
eV/atom
校正后总能量
-74.7761
eV
原始总能量
-74.7761
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
4.3480
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

LaNd2(ThSb2)3 LaThSb2

计算时间

2024-12-20 09:21:13

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: agm039767979).

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 agm039767979
data_agm039767979
_cell_length_a     10.16404
_cell_length_b     10.16404
_cell_length_c     9.10039
_cell_angle_alpha  77.04753
_cell_angle_beta   102.95247
_cell_angle_gamma  154.19710
_cell_volume       398.25558
_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 0.16595 0.83405 0.83500 1.00000
  La2 La 0.83405 0.16595 0.16500 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.83279 0.16721 0.66695 1.00000
  Th3 Th 0.16721 0.83279 0.33305 1.00000
  Sb1 Sb 0.33417 0.66583 0.91188 1.00000
  Sb2 Sb 0.33374 0.66626 0.42001 1.00000
  Sb3 Sb 0.66583 0.33417 0.08812 1.00000
  Sb4 Sb 0.00190 0.99810 0.25252 1.00000
  Sb5 Sb 0.99810 0.00190 0.74748 1.00000
  Sb6 Sb 0.66626 0.33374 0.57999 1.00000
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