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Tl2Ni6PH

Alexandria ALEX

Alex-ID: agm007635603 · 空间群: R-3m (#166)

基础信息

化学式
Tl2Ni6PH
Alex-ID
agm007635603
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
128.26
ų
晶胞参数 a
5.9913
Å
晶胞参数 b
5.9913
Å
晶胞参数 c
5.9913
Å
α 角
53.31
°
β 角
53.31
°
γ 角
53.31
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Ni6PH
Tl
2.00 · 20.0%
Ni
6.00 · 60.0%
P
1.00 · 10.0%
H
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1795
eV/atom
形成能
-0.0192
eV/atom
校正后总能量
-48.2773
eV
原始总能量
-48.2773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0602
eV
费米能级态密度
6.8765
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_228_spg146

分解产物

Ni12P4H NiH Tl Ni

计算时间

2024-06-24 12:11:10.903710

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: agm007635603).

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 agm007635603
data_agm007635603
_cell_length_a     5.99134
_cell_length_b     5.99134
_cell_length_c     5.99134
_cell_angle_alpha  53.31267
_cell_angle_beta   53.31267
_cell_angle_gamma  53.31267
_cell_volume       128.26277
_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 0.76298 0.76298 0.76298 1.00000
  Tl2 Tl 0.23702 0.23702 0.23702 1.00000
  Ni1 Ni 0.73689 0.23285 0.23285 1.00000
  Ni2 Ni 0.23285 0.23285 0.73689 1.00000
  Ni3 Ni 0.23285 0.73689 0.23285 1.00000
  Ni4 Ni 0.76715 0.26311 0.76715 1.00000
  Ni5 Ni 0.76715 0.76715 0.26311 1.00000
  Ni6 Ni 0.26311 0.76715 0.76715 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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