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Tl2P3H2

Alexandria ALEX

Alex-ID: agm006249095 · 空间群: P2_1 (#4)

基础信息

化学式
Tl2P3H2
Alex-ID
agm006249095
元素数
3
位点数
14
空间群
P2_1 (#4)
晶系
monoclinic
体积
320.77
ų
晶胞参数 a
7.6578
Å
晶胞参数 b
5.8110
Å
晶胞参数 c
7.4923
Å
α 角
74.18
°
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
Tl2P3H2
Tl
4.00 · 28.6%
P
6.00 · 42.9%
H
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1151
eV/atom
形成能
0.0537
eV/atom
校正后总能量
-54.1317
eV
原始总能量
-54.1316
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
1.8767
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_3244_spg4

分解产物

TlP5 PH3 Tl

计算时间

2024-02-20 21:04:49

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: agm006249095).

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 agm006249095
data_agm006249095
_cell_length_a     7.65782
_cell_length_b     5.81102
_cell_length_c     7.49230
_cell_angle_alpha  74.17590
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.77064
_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 0.88894 0.18131 0.72633 1.00000
  Tl2 Tl 0.38894 0.81869 0.27367 1.00000
  Tl3 Tl 0.00147 0.30170 0.25167 1.00000
  Tl4 Tl 0.50147 0.69830 0.74833 1.00000
  P1 P 0.43872 0.31485 0.30184 1.00000
  P2 P 0.93872 0.68515 0.69816 1.00000
  P3 P 0.56387 0.09881 0.94004 1.00000
  P4 P 0.06387 0.90119 0.05996 1.00000
  P5 P 0.13775 0.63082 0.91532 1.00000
  P6 P 0.63775 0.36918 0.08468 1.00000
  H1 H 0.04975 0.70773 0.53872 1.00000
  H2 H 0.54975 0.29227 0.46128 1.00000
  H3 H 0.91946 0.78464 0.17361 1.00000
  H4 H 0.41946 0.21536 0.82639 1.00000
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