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Tl3Sb3P2

Alexandria ALEX

Alex-ID: agm071106344 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Tl3Sb3P2
Alex-ID
agm071106344
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,002.89
ų
晶胞参数 a
10.0096
Å
晶胞参数 b
10.0096
Å
晶胞参数 c
10.0096
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tl3Sb3P2
Tl
12.00 · 37.5%
Sb
12.00 · 37.5%
P
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.1280
eV/atom
形成能
0.1112
eV/atom
校正后总能量
-117.5836
eV
原始总能量
-117.5836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.0844
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1855_spg212

分解产物

Tl2Sb Sb TlP5

计算时间

2024-08-07 06:17:25.926554

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: agm071106344).

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 agm071106344
data_agm071106344
_cell_length_a     10.00963
_cell_length_b     10.00963
_cell_length_c     10.00963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1002.89121
_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
  Tl1 Tl 0.12500 0.38063 0.86937 1.00000
  Tl2 Tl 0.37500 0.61937 0.36937 1.00000
  Tl3 Tl 0.87500 0.88063 0.63063 1.00000
  Tl4 Tl 0.62500 0.11937 0.13063 1.00000
  Tl5 Tl 0.86937 0.12500 0.38063 1.00000
  Tl6 Tl 0.36937 0.37500 0.61937 1.00000
  Tl7 Tl 0.63063 0.87500 0.88063 1.00000
  Tl8 Tl 0.13063 0.62500 0.11937 1.00000
  Tl9 Tl 0.38063 0.86937 0.12500 1.00000
  Tl10 Tl 0.61937 0.36937 0.37500 1.00000
  Tl11 Tl 0.88063 0.63063 0.87500 1.00000
  Tl12 Tl 0.11937 0.13063 0.62500 1.00000
  Sb1 Sb 0.12500 0.69487 0.55513 1.00000
  Sb2 Sb 0.37500 0.30513 0.05513 1.00000
  Sb3 Sb 0.87500 0.19487 0.94487 1.00000
  Sb4 Sb 0.62500 0.80513 0.44487 1.00000
  Sb5 Sb 0.55513 0.12500 0.69487 1.00000
  Sb6 Sb 0.05513 0.37500 0.30513 1.00000
  Sb7 Sb 0.94487 0.87500 0.19487 1.00000
  Sb8 Sb 0.44487 0.62500 0.80513 1.00000
  Sb9 Sb 0.69487 0.55513 0.12500 1.00000
  Sb10 Sb 0.30513 0.05513 0.37500 1.00000
  Sb11 Sb 0.19487 0.94487 0.87500 1.00000
  Sb12 Sb 0.80513 0.44487 0.62500 1.00000
  P1 P 0.30519 0.30519 0.30519 1.00000
  P2 P 0.19481 0.69481 0.80519 1.00000
  P3 P 0.69481 0.80519 0.19481 1.00000
  P4 P 0.80519 0.19481 0.69481 1.00000
  P5 P 0.55519 0.05519 0.44481 1.00000
  P6 P 0.94481 0.94481 0.94481 1.00000
  P7 P 0.05519 0.44481 0.55519 1.00000
  P8 P 0.44481 0.55519 0.05519 1.00000
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