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CaPm2(ThSb2)3

Alexandria ALEX

Alex-ID: agm040759263 · 空间群: C2/m (#12)

基础信息

化学式
CaPm2(ThSb2)3
Alex-ID
agm040759263
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
388.25
ų
晶胞参数 a
7.8224
Å
晶胞参数 b
7.8224
Å
晶胞参数 c
7.7785
Å
α 角
80.36
°
β 角
99.64
°
γ 角
59.97
°

组成

元素组成(原子分数)
组成信息
化学式
CaPm2(ThSb2)3
Ca
1.00 · 8.3%
Pm
2.00 · 16.7%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-1.0412
eV/atom
校正后总能量
-70.9988
eV
原始总能量
-70.9988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
3.1991
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_505_spg12

分解产物

Ca3Th5Sb8 Pm3ThSb4 CaTh3Sb4

计算时间

2024-12-08 04:41:10

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: agm040759263).

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 agm040759263
data_agm040759263
_cell_length_a     7.82238
_cell_length_b     7.82238
_cell_length_c     7.77854
_cell_angle_alpha  80.36418
_cell_angle_beta   99.63582
_cell_angle_gamma  59.96561
_cell_volume       388.25472
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33326 0.33326 0.00000 1.00000
  Pm2 Pm 0.66674 0.66674 0.00000 1.00000
  Th1 Th 0.16582 0.16582 0.50000 1.00000
  Th2 Th 0.83418 0.83418 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.41706 0.91640 0.25027 1.00000
  Sb2 Sb 0.25058 0.74942 0.75110 1.00000
  Sb3 Sb 0.58294 0.08360 0.74973 1.00000
  Sb4 Sb 0.08360 0.58294 0.25027 1.00000
  Sb5 Sb 0.74942 0.25058 0.24890 1.00000
  Sb6 Sb 0.91640 0.41706 0.74973 1.00000
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