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Pm6Tl2O

Alexandria ALEX

Alex-ID: agm005809495 · 空间群: Fm-3m (#225)

基础信息

化学式
Pm6Tl2O
Alex-ID
agm005809495
元素数
3
位点数
9
空间群
Fm-3m (#225)
晶系
cubic
体积
250.35
ų
晶胞参数 a
7.0743
Å
晶胞参数 b
7.0743
Å
晶胞参数 c
7.0746
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6Tl2O
Pm
6.00 · 66.7%
Tl
2.00 · 22.2%
O
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0681
eV/atom
形成能
-0.8580
eV/atom
校正后总能量
-45.9161
eV
原始总能量
-45.2138
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
5.7956
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2_spg225

分解产物

Pm2Tl Pm3TlO Pm

计算时间

2023-07-12 21:55:34.922922

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: agm005809495).

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 agm005809495
data_agm005809495
_cell_length_a     7.07433
_cell_length_b     7.07433
_cell_length_c     7.07457
_cell_angle_alpha  59.99648
_cell_angle_beta   59.99648
_cell_angle_gamma  60.00194
_cell_volume       250.34512
_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 0.25351 0.25351 0.74592 1.00000
  Pm2 Pm 0.25382 0.74665 0.25334 1.00000
  Pm3 Pm 0.74618 0.25335 0.74666 1.00000
  Pm4 Pm 0.74665 0.25382 0.25334 1.00000
  Pm5 Pm 0.25335 0.74618 0.74666 1.00000
  Pm6 Pm 0.74649 0.74649 0.25408 1.00000
  Tl1 Tl 0.24999 0.24999 0.24984 1.00000
  Tl2 Tl 0.75001 0.75001 0.75016 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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