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LaPr(ThSb2)2

Alexandria ALEX

Alex-ID: agm033649976 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LaPr(ThSb2)2
Alex-ID
agm033649976
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
531.78
ų
晶胞参数 a
9.0935
Å
晶胞参数 b
9.0935
Å
晶胞参数 c
9.0935
Å
α 角
119.95
°
β 角
120.03
°
γ 角
90.02
°

组成

元素组成（原子分数）
组成信息
化学式
LaPr(ThSb2)2
La
2.00 · 12.5%
Pr
2.00 · 12.5%
Th
4.00 · 25.0%
Sb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-1.0854
eV/atom
校正后总能量
-99.4580
eV
原始总能量
-99.4580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
9.4681
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

LaThSb2 LaPr2(ThSb2)3

计算时间

2025-01-21 20:22:13

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: agm033649976).

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 agm033649976
data_agm033649976
_cell_length_a     9.09346
_cell_length_b     9.09346
_cell_length_c     9.09346
_cell_angle_alpha  119.95248
_cell_angle_beta   120.02943
_cell_angle_gamma  90.01569
_cell_volume       531.77967
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.74864 0.74455 0.49591 1.00000
  Sb2 Sb 0.74864 0.25274 0.00409 1.00000
  Sb3 Sb 0.25136 0.74726 0.99591 1.00000
  Sb4 Sb 0.25136 0.25545 0.50409 1.00000
  Sb5 Sb 0.25466 0.25201 0.00266 1.00000
  Sb6 Sb 0.74935 0.25201 0.49734 1.00000
  Sb7 Sb 0.25065 0.74799 0.50266 1.00000
  Sb8 Sb 0.74534 0.74799 0.99734 1.00000
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