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TaMn(Cu3Se4)2

Alexandria ALEX

Alex-ID: agm022218436 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
TaMn(Cu3Se4)2
Alex-ID
agm022218436
元素数
4
位点数
16
空间群
P-4m2 (#115)
晶系
tetragonal
体积
369.84
ų
晶胞参数 a
8.0542
Å
晶胞参数 b
8.0542
Å
晶胞参数 c
5.7013
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TaMn(Cu3Se4)2
Ta
1.00 · 6.3%
Mn
1.00 · 6.3%
Cu
6.00 · 37.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0011
eV/atom
形成能
-0.3784
eV/atom
校正后总能量
-79.9615
eV
原始总能量
-79.9615
eV

电子结构

间接带隙
0.3058
eV
直接带隙
0.3272
eV
费米能级态密度
0.3939
总磁矩
1.9976
μB

其他信息

原型 ID

ABC6D8_5_spg115

分解产物

TaMn(Cu3Se4)2

计算时间

2024-09-14 02:23:05.662187

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: agm022218436).

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 agm022218436
data_agm022218436
_cell_length_a     8.05415
_cell_length_b     8.05415
_cell_length_c     5.70134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.84252
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.25099 0.74901 0.00000 1.00000
  Cu2 Cu 0.74901 0.25099 0.00000 1.00000
  Cu3 Cu 0.25099 0.25099 0.00000 1.00000
  Cu4 Cu 0.74901 0.74901 0.00000 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.26387 0.76272 1.00000
  Se2 Se 0.00000 0.75002 0.75059 1.00000
  Se3 Se 0.50000 0.73613 0.76272 1.00000
  Se4 Se 0.00000 0.24998 0.75059 1.00000
  Se5 Se 0.75002 0.00000 0.24941 1.00000
  Se6 Se 0.26387 0.50000 0.23728 1.00000
  Se7 Se 0.24998 0.00000 0.24941 1.00000
  Se8 Se 0.73613 0.50000 0.23728 1.00000
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