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Pa(Te3Cl4)2

Alexandria ALEX

Alex-ID: agm072986306 · 空间群: P-1 (#2)

基础信息

化学式
Pa(Te3Cl4)2
Alex-ID
agm072986306
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
649.93
ų
晶胞参数 a
9.3515
Å
晶胞参数 b
8.6482
Å
晶胞参数 c
10.4688
Å
α 角
55.53
°
β 角
106.63
°
γ 角
110.39
°

组成

元素组成(原子分数)
组成信息
化学式
Pa(Te3Cl4)2
Pa
1.00 · 6.7%
Te
6.00 · 40.0%
Cl
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0561
eV/atom
形成能
-1.1469
eV/atom
校正后总能量
-55.5828
eV
原始总能量
-55.5828
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
2.8457
总磁矩
-0.1041
μB

其他信息

原型 ID

AB6C8_1112_spg2

分解产物

PaCl5 TeCl4 Te

计算时间

2024-10-06 05:10:15.754746

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: agm072986306).

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 agm072986306
data_agm072986306
_cell_length_a     9.35145
_cell_length_b     8.64818
_cell_length_c     10.46876
_cell_angle_alpha  55.53171
_cell_angle_beta   106.62839
_cell_angle_gamma  110.38524
_cell_volume       649.93287
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.37624 0.59144 0.59337 1.00000
  Te2 Te 0.46420 0.19868 0.67211 1.00000
  Te3 Te 0.60594 0.42333 0.81089 1.00000
  Te4 Te 0.62376 0.40856 0.40663 1.00000
  Te5 Te 0.53580 0.80132 0.32789 1.00000
  Te6 Te 0.39406 0.57667 0.18911 1.00000
  Cl1 Cl 0.06501 0.77323 0.29188 1.00000
  Cl2 Cl 0.93499 0.22677 0.70812 1.00000
  Cl3 Cl 0.78757 0.72289 0.99216 1.00000
  Cl4 Cl 0.19325 0.90366 0.93735 1.00000
  Cl5 Cl 0.62485 0.14182 0.35911 1.00000
  Cl6 Cl 0.21243 0.27711 0.00784 1.00000
  Cl7 Cl 0.80675 0.09634 0.06265 1.00000
  Cl8 Cl 0.37515 0.85818 0.64089 1.00000
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