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Pa2Tl2Br2O5

Alexandria ALEX

Alex-ID: agm004487362 · 空间群: I4/mmm (#139)

基础信息

化学式
Pa2Tl2Br2O5
Alex-ID
agm004487362
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
258.63
ų
晶胞参数 a
4.3433
Å
晶胞参数 b
4.3433
Å
晶胞参数 c
14.0498
Å
α 角
98.89
°
β 角
98.89
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Tl2Br2O5
Pa
2.00 · 18.2%
Tl
2.00 · 18.2%
Br
2.00 · 18.2%
O
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0864
eV/atom
形成能
-2.7960
eV/atom
校正后总能量
-82.6229
eV
原始总能量
-79.1115
eV

电子结构

间接带隙
1.9509
eV
直接带隙
2.0228
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C2D5_7_spg139

分解产物

Pa2O5 TlBr

计算时间

2022-06-17 09:51:21.110274

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: agm004487362).

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 agm004487362
data_agm004487362
_cell_length_a     4.34326
_cell_length_b     4.34326
_cell_length_c     14.04983
_cell_angle_alpha  98.89165
_cell_angle_beta   98.89165
_cell_angle_gamma  90.00000
_cell_volume       258.62547
_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 0.07680 0.07680 0.15361 1.00000
  Pa2 Pa 0.92320 0.92320 0.84639 1.00000
  Tl1 Tl 0.33357 0.33357 0.66714 1.00000
  Tl2 Tl 0.66643 0.66643 0.33286 1.00000
  Br1 Br 0.19241 0.19241 0.38482 1.00000
  Br2 Br 0.80759 0.80759 0.61518 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.58495 0.08495 0.16989 1.00000
  O3 O 0.91505 0.41505 0.83011 1.00000
  O4 O 0.08495 0.58495 0.16989 1.00000
  O5 O 0.41505 0.91505 0.83011 1.00000
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