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Na5MnTe5

Alexandria ALEX

Alex-ID: agm003673554 · 空间群: C2/m (#12)

基础信息

化学式
Na5MnTe5
Alex-ID
agm003673554
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
363.62
ų
晶胞参数 a
6.0702
Å
晶胞参数 b
7.8317
Å
晶胞参数 c
8.7809
Å
α 角
107.56
°
β 角
90.00
°
γ 角
112.80
°

组成

元素组成(原子分数)
组成信息
化学式
Na5MnTe5
Na
5.00 · 45.5%
Mn
1.00 · 9.1%
Te
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1641
eV/atom
形成能
-0.5330
eV/atom
校正后总能量
-37.3358
eV
原始总能量
-37.3358
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
10.3576
总磁矩
2.5793
μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

Na2Te MnTe2 NaTe3

计算时间

2022-04-09 15:19:58.610436

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: agm003673554).

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 agm003673554
data_agm003673554
_cell_length_a     6.07020
_cell_length_b     7.83166
_cell_length_c     8.78088
_cell_angle_alpha  107.56343
_cell_angle_beta   90.00000
_cell_angle_gamma  112.80169
_cell_volume       363.61739
_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
  Na1 Na 0.69612 0.39223 0.31561 1.00000
  Na2 Na 0.67824 0.35647 0.85254 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.32176 0.64353 0.14746 1.00000
  Na5 Na 0.30388 0.60777 0.68439 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.86768 0.73536 0.15347 1.00000
  Te2 Te 0.85397 0.70794 0.70289 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.14603 0.29206 0.29711 1.00000
  Te5 Te 0.13232 0.26464 0.84653 1.00000
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