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Pa(TiI4)2

Alexandria ALEX

Alex-ID: agm005994288 · 空间群: C2/m (#12)

基础信息

化学式
Pa(TiI4)2
Alex-ID
agm005994288
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
401.67
ų
晶胞参数 a
8.7354
Å
晶胞参数 b
7.6825
Å
晶胞参数 c
7.6825
Å
α 角
71.52
°
β 角
62.43
°
γ 角
62.43
°

组成

元素组成(原子分数)
组成信息
化学式
Pa(TiI4)2
Pa
1.00 · 9.1%
Ti
2.00 · 18.2%
I
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.2093
eV/atom
形成能
-0.6200
eV/atom
校正后总能量
-44.5101
eV
原始总能量
-44.5101
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
12.1625
总磁矩
3.2401
μB

其他信息

原型 ID

AB2C8_758_spg12

分解产物

PaTiI6 TiI3 Ti

计算时间

2023-10-01 14:24:51

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: agm005994288).

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 agm005994288
data_agm005994288
_cell_length_a     8.73538
_cell_length_b     7.68246
_cell_length_c     7.68246
_cell_angle_alpha  71.51580
_cell_angle_beta   62.43463
_cell_angle_gamma  62.43462
_cell_volume       401.66972
_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
  Ti1 Ti 0.55042 0.16138 0.16138 1.00000
  Ti2 Ti 0.44958 0.83862 0.83862 1.00000
  I1 I 0.27407 0.62794 0.20041 1.00000
  I2 I 0.72593 0.79959 0.37206 1.00000
  I3 I 0.24555 0.13141 0.13141 1.00000
  I4 I 0.75445 0.86859 0.86859 1.00000
  I5 I 0.27407 0.20041 0.62794 1.00000
  I6 I 0.72593 0.37206 0.79959 1.00000
  I7 I 0.72268 0.29828 0.29828 1.00000
  I8 I 0.27732 0.70172 0.70172 1.00000
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