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Mn3TlSe5

Alexandria ALEX

Alex-ID: agm012391233 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Mn3TlSe5
Alex-ID
agm012391233
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
406.81
ų
晶胞参数 a
10.3865
Å
晶胞参数 b
10.3865
Å
晶胞参数 c
12.7604
Å
α 角
57.71
°
β 角
122.29
°
γ 角
159.39
°

组成

元素组成（原子分数）
组成信息
化学式
Mn3TlSe5
Mn
6.00 · 33.3%
Tl
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4446
eV/atom
校正后总能量
-102.6596
eV
原始总能量
-102.6596
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0165
eV
费米能级态密度
10.3135
总磁矩
22.4902
μB

其他信息

原型 ID

AB3C5_62_spg12

分解产物

Mn3TlSe5

计算时间

2025-02-05 15:54:26

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: agm012391233).

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 agm012391233
data_agm012391233
_cell_length_a     10.38651
_cell_length_b     10.38651
_cell_length_c     12.76041
_cell_angle_alpha  57.70524
_cell_angle_beta   122.29476
_cell_angle_gamma  159.39437
_cell_volume       406.81383
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.16651 0.83349 0.89017 1.00000
  Mn4 Mn 0.83349 0.16651 0.10983 1.00000
  Mn5 Mn 0.98868 0.01132 0.72935 1.00000
  Mn6 Mn 0.01132 0.98868 0.27065 1.00000
  Tl1 Tl 0.25902 0.74098 0.67174 1.00000
  Tl2 Tl 0.74098 0.25902 0.32826 1.00000
  Se1 Se 0.07961 0.92039 0.65014 1.00000
  Se2 Se 0.92039 0.07961 0.34986 1.00000
  Se3 Se 0.40805 0.59195 0.57716 1.00000
  Se4 Se 0.59195 0.40805 0.42284 1.00000
  Se5 Se 0.57855 0.42145 0.89415 1.00000
  Se6 Se 0.42145 0.57855 0.10585 1.00000
  Se7 Se 0.74696 0.25304 0.87621 1.00000
  Se8 Se 0.25304 0.74696 0.12379 1.00000
  Se9 Se 0.91896 0.08104 0.84133 1.00000
  Se10 Se 0.08104 0.91896 0.15867 1.00000
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