Mn5Fe(TcB)2

Alexandria ALEX

Alex-ID: agm005138585 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Mn5Fe(TcB)2

Alex-ID

agm005138585

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

209.57

Å³

晶胞参数 a

2.8088

晶胞参数 b

8.6378

晶胞参数 c

8.6378

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

Mn5Fe(TcB)2

10.00 · 50.0%

2.00 · 10.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0940

eV/atom

形成能

-0.1606

eV/atom

校正后总能量

-180.0070

原始总能量

-180.0070

电子结构

间接带隙

0.0000

直接带隙

0.0070

费米能级态密度

12.2689

总磁矩

4.4947

μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

Mn2B Tc7B3 Mn2Tc Fe

计算时间

2022-07-14 13:47:47.195022

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: agm005138585).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005138585
data_agm005138585
_cell_length_a     2.80877
_cell_length_b     8.63783
_cell_length_c     8.63783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.56847
_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 0.21308 0.06686 1.00000
  Mn2 Mn 0.50000 0.78692 0.93314 1.00000
  Mn3 Mn 0.50000 0.06686 0.78692 1.00000
  Mn4 Mn 0.50000 0.71308 0.43314 1.00000
  Mn5 Mn 0.50000 0.93314 0.21308 1.00000
  Mn6 Mn 0.50000 0.28692 0.56686 1.00000
  Mn7 Mn 0.50000 0.56686 0.71308 1.00000
  Mn8 Mn 0.50000 0.43314 0.28692 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.67735 0.17735 1.00000
  Tc2 Tc 0.00000 0.32265 0.82265 1.00000
  Tc3 Tc 0.00000 0.17735 0.32265 1.00000
  Tc4 Tc 0.00000 0.82265 0.67735 1.00000
  B1 B 0.00000 0.12332 0.62332 1.00000
  B2 B 0.00000 0.87668 0.37668 1.00000
  B3 B 0.00000 0.62332 0.87668 1.00000
  B4 B 0.00000 0.37668 0.12332 1.00000

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