导航

HEAS Data Platform · 材料科学计算数据库

Pm4TlS2

Alexandria ALEX

Alex-ID: agm042154248 · 空间群: Cmcm (#63)

基础信息

化学式
Pm4TlS2
Alex-ID
agm042154248
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
386.99
ų
晶胞参数 a
7.0795
Å
晶胞参数 b
7.0795
Å
晶胞参数 c
14.0171
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.57
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4TlS2
Pm
8.00 · 57.1%
Tl
2.00 · 14.3%
S
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.4905
eV/atom
校正后总能量
-80.1146
eV
原始总能量
-77.4607
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
9.6907
总磁矩
0.6612
μB

其他信息

原型 ID

AB2C4_20_spg63

分解产物

Pm4TlS2

计算时间

2024-12-30 03:41:05

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: agm042154248).

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 agm042154248
data_agm042154248
_cell_length_a     7.07950
_cell_length_b     7.07950
_cell_length_c     14.01711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.57464
_cell_volume       386.98786
_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
  Pm1 Pm 0.23460 0.76540 0.11378 1.00000
  Pm2 Pm 0.23460 0.76540 0.38622 1.00000
  Pm3 Pm 0.76540 0.23460 0.88622 1.00000
  Pm4 Pm 0.76540 0.23460 0.61378 1.00000
  Pm5 Pm 0.07117 0.92883 0.75000 1.00000
  Pm6 Pm 0.92883 0.07117 0.25000 1.00000
  Pm7 Pm 0.50000 0.50000 0.00000 1.00000
  Pm8 Pm 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.39098 0.60902 0.75000 1.00000
  Tl2 Tl 0.60902 0.39098 0.25000 1.00000
  S1 S 0.86633 0.13367 0.44050 1.00000
  S2 S 0.13367 0.86633 0.94050 1.00000
  S3 S 0.86633 0.13367 0.05950 1.00000
  S4 S 0.13367 0.86633 0.55950 1.00000
获取直接链接