导航

HEAS Data Platform · 材料科学计算数据库

Pm2TlH

Alexandria ALEX

Alex-ID: agm005686798 · 空间群: Cccm (#66)

基础信息

化学式
Pm2TlH
Alex-ID
agm005686798
元素数
3
位点数
8
空间群
Cccm (#66)
晶系
orthorhombic
体积
192.70
ų
晶胞参数 a
5.6005
Å
晶胞参数 b
5.5432
Å
晶胞参数 c
6.8097
Å
α 角
90.00
°
β 角
114.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2TlH
Pm
4.00 · 50.0%
Tl
2.00 · 25.0%
H
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-0.4700
eV/atom
校正后总能量
-33.9745
eV
原始总能量
-33.9745
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
5.2178
总磁矩
1.0190
μB

其他信息

原型 ID

ABC2_1157_spg66

分解产物

Pm2TlH2 Pm2Tl

计算时间

2023-07-10 19:04:41.127341

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: agm005686798).

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 agm005686798
data_agm005686798
_cell_length_a     5.60052
_cell_length_b     5.54316
_cell_length_c     6.80971
_cell_angle_alpha  89.99859
_cell_angle_beta   114.28196
_cell_angle_gamma  89.99821
_cell_volume       192.70215
_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 0.21110 0.12126 0.64898 1.00000
  Pm2 Pm 0.01571 0.62125 0.25822 1.00000
  Pm3 Pm 0.71031 0.62126 0.64905 1.00000
  Pm4 Pm 0.51485 0.12125 0.25815 1.00000
  Tl1 Tl 0.86302 0.12123 0.95359 1.00000
  Tl2 Tl 0.36300 0.62123 0.95357 1.00000
  H1 H 0.36305 0.87125 0.45360 1.00000
  H2 H 0.36305 0.37125 0.45361 1.00000
获取直接链接