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Tl12P3H5

Alexandria ALEX

Alex-ID: agm001819829 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Tl12P3H5
Alex-ID
agm001819829
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,961.83
ų
晶胞参数 a
13.6593
Å
晶胞参数 b
13.6593
Å
晶胞参数 c
13.6593
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Tl12P3H5
P
12.00 · 15.0%
H
20.00 · 25.0%
Tl
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.3062
eV/atom
形成能
0.2589
eV/atom
校正后总能量
-222.5800
eV
原始总能量
-222.5800
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
21.6993
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

TlP5 PH3 Tl

计算时间

2021-07-23 22:02:23.595170

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: agm001819829).

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 agm001819829
data_agm001819829
_cell_length_a     13.65927
_cell_length_b     13.65927
_cell_length_c     13.65927
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1961.82688
_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
  P1 P 0.75000 0.37500 0.12500 1.00000
  P2 P 0.87500 0.75000 0.12500 1.00000
  P3 P 0.37500 0.75000 0.62500 1.00000
  P4 P 0.25000 0.12500 0.37500 1.00000
  P5 P 0.87500 0.12500 0.25000 1.00000
  P6 P 0.37500 0.62500 0.25000 1.00000
  P7 P 0.62500 0.37500 0.75000 1.00000
  P8 P 0.12500 0.87500 0.75000 1.00000
  P9 P 0.75000 0.87500 0.62500 1.00000
  P10 P 0.62500 0.25000 0.37500 1.00000
  P11 P 0.12500 0.25000 0.87500 1.00000
  P12 P 0.25000 0.62500 0.87500 1.00000
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
  Tl1 Tl 0.70692 0.11906 0.02596 1.00000
  Tl2 Tl 0.31904 0.52596 0.40691 1.00000
  Tl3 Tl 0.97404 0.38094 0.29308 1.00000
  Tl4 Tl 0.52596 0.20692 0.11906 1.00000
  Tl5 Tl 0.58787 0.70692 0.68096 1.00000
  Tl6 Tl 0.97404 0.59309 0.18096 1.00000
  Tl7 Tl 0.31904 0.79308 0.41213 1.00000
  Tl8 Tl 0.09309 0.91213 0.11906 1.00000
  Tl9 Tl 0.59309 0.97404 0.68096 1.00000
  Tl10 Tl 0.70692 0.58787 0.18096 1.00000
  Tl11 Tl 0.79308 0.47404 0.38094 1.00000
  Tl12 Tl 0.81904 0.90691 0.02596 1.00000
  Tl13 Tl 0.11906 0.70692 0.52596 1.00000
  Tl14 Tl 0.38094 0.40691 0.08787 1.00000
  Tl15 Tl 0.08787 0.90691 0.38094 1.00000
  Tl16 Tl 0.41213 0.11906 0.59309 1.00000
  Tl17 Tl 0.08787 0.18096 0.20692 1.00000
  Tl18 Tl 0.47404 0.68096 0.09309 1.00000
  Tl19 Tl 0.81904 0.91213 0.29308 1.00000
  Tl20 Tl 0.11906 0.41213 0.09309 1.00000
  Tl21 Tl 0.38094 0.97404 0.79308 1.00000
  Tl22 Tl 0.59309 0.61906 0.41213 1.00000
  Tl23 Tl 0.90691 0.81904 0.52596 1.00000
  Tl24 Tl 0.79308 0.31904 0.91213 1.00000
  Tl25 Tl 0.40691 0.38094 0.58787 1.00000
  Tl26 Tl 0.09309 0.18096 0.47404 1.00000
  Tl27 Tl 0.20692 0.68096 0.08787 1.00000
  Tl28 Tl 0.18096 0.08787 0.70692 1.00000
  Tl29 Tl 0.61906 0.02596 0.20692 1.00000
  Tl30 Tl 0.88094 0.58787 0.90691 1.00000
  Tl31 Tl 0.52596 0.31904 0.90691 1.00000
  Tl32 Tl 0.58787 0.88094 0.40691 1.00000
  Tl33 Tl 0.91213 0.81904 0.79308 1.00000
  Tl34 Tl 0.91213 0.09309 0.61906 1.00000
  Tl35 Tl 0.88094 0.29308 0.47404 1.00000
  Tl36 Tl 0.18096 0.09309 0.97404 1.00000
  Tl37 Tl 0.61906 0.59309 0.91213 1.00000
  Tl38 Tl 0.40691 0.02596 0.31904 1.00000
  Tl39 Tl 0.29308 0.41213 0.81904 1.00000
  Tl40 Tl 0.20692 0.52596 0.61906 1.00000
  Tl41 Tl 0.90691 0.08787 0.88094 1.00000
  Tl42 Tl 0.68096 0.20692 0.58787 1.00000
  Tl43 Tl 0.47404 0.79308 0.88094 1.00000
  Tl44 Tl 0.02596 0.40691 0.81904 1.00000
  Tl45 Tl 0.41213 0.29308 0.31904 1.00000
  Tl46 Tl 0.02596 0.61906 0.70692 1.00000
  Tl47 Tl 0.68096 0.47404 0.59309 1.00000
  Tl48 Tl 0.29308 0.88094 0.97404 1.00000
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