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Pm2Mn(TlTe2)3

Alexandria ALEX

Alex-ID: agm004645720 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Mn(TlTe2)3
Alex-ID
agm004645720
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
408.70
ų
晶胞参数 a
7.6760
Å
晶胞参数 b
7.6760
Å
晶胞参数 c
8.4162
Å
α 角
98.97
°
β 角
98.97
°
γ 角
119.86
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Mn(TlTe2)3
Pm
2.00 · 16.7%
Mn
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0549
eV/atom
形成能
-0.7396
eV/atom
校正后总能量
-53.4954
eV
原始总能量
-53.4954
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
5.3122
总磁矩
4.2254
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

PmTlTe2 MnTe2 Mn Tl2Te

计算时间

2022-06-27 22:43:06.271889

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: agm004645720).

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 agm004645720
data_agm004645720
_cell_length_a     7.67598
_cell_length_b     7.67598
_cell_length_c     8.41622
_cell_angle_alpha  98.96893
_cell_angle_beta   98.96893
_cell_angle_gamma  119.86253
_cell_volume       408.69920
_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 0.33625 0.66375 0.00000 1.00000
  Pm2 Pm 0.66375 0.33625 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17918 0.82082 0.50000 1.00000
  Tl2 Tl 0.82082 0.17918 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.93278 0.62541 0.79331 1.00000
  Te2 Te 0.76247 0.76247 0.22289 1.00000
  Te3 Te 0.06722 0.37459 0.20669 1.00000
  Te4 Te 0.62541 0.93278 0.79331 1.00000
  Te5 Te 0.23753 0.23753 0.77711 1.00000
  Te6 Te 0.37459 0.06722 0.20669 1.00000
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