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ThPa2Se3

Alexandria ALEX

Alex-ID: agm005647966 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
ThPa2Se3
Alex-ID
agm005647966
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
295.63
ų
晶胞参数 a
6.9708
Å
晶胞参数 b
6.9708
Å
晶胞参数 c
7.4655
Å
α 角
99.02
°
β 角
99.02
°
γ 角
120.76
°

组成

元素组成（原子分数）
组成信息
化学式
ThPa2Se3
Th
2.00 · 16.7%
Pa
4.00 · 33.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-1.3035
eV/atom
校正后总能量
-89.4247
eV
原始总能量
-89.4247
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
19.4090
总磁矩
2.2699
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

ThPa4Se5 Th3PaSe4

计算时间

2023-08-24 22:20:51.991065

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: agm005647966).

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 agm005647966
data_agm005647966
_cell_length_a     6.97083
_cell_length_b     6.97083
_cell_length_c     7.46554
_cell_angle_alpha  99.02214
_cell_angle_beta   99.02216
_cell_angle_gamma  120.75839
_cell_volume       295.63262
_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
  Th1 Th 0.99881 0.00119 1.00000 1.00000
  Th2 Th 0.66786 0.33214 0.00000 1.00000
  Pa1 Pa 0.83333 0.16667 0.50000 1.00000
  Pa2 Pa 0.33333 0.66666 0.00000 1.00000
  Pa3 Pa 0.16171 0.83829 0.50000 1.00000
  Pa4 Pa 0.50496 0.49504 0.50000 1.00000
  Se1 Se 0.57308 0.90641 0.74059 1.00000
  Se2 Se 0.09359 0.42692 0.25941 1.00000
  Se3 Se 0.92199 0.58273 0.74637 1.00000
  Se4 Se 0.24941 0.25532 0.74637 1.00000
  Se5 Se 0.41727 0.07801 0.25363 1.00000
  Se6 Se 0.74468 0.75060 0.25363 1.00000
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