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Mn3Cr4Tc

Alexandria ALEX

Alex-ID: agm045543732 · 空间群: R-3m (#166)

基础信息

化学式
Mn3Cr4Tc
Alex-ID
agm045543732
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
93.93
ų
晶胞参数 a
7.0126
Å
晶胞参数 b
7.0126
Å
晶胞参数 c
7.0126
Å
α 角
33.57
°
β 角
33.57
°
γ 角
33.57
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3Cr4Tc
Mn
3.00 · 37.5%
Cr
4.00 · 50.0%
Tc
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1209
eV/atom
形成能
0.0812
eV/atom
校正后总能量
-75.7182
eV
原始总能量
-75.7182
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
9.6942
总磁矩
1.1730
μB

其他信息

原型 ID

AB3C4_447_spg12

分解产物

MnCr15 Mn Mn2Tc

计算时间

2024-10-21 15:12:52.407263

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: agm045543732).

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 agm045543732
data_agm045543732
_cell_length_a     7.01261
_cell_length_b     7.01261
_cell_length_c     7.01261
_cell_angle_alpha  33.57125
_cell_angle_beta   33.57125
_cell_angle_gamma  33.57125
_cell_volume       93.92934
_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 0.24683 0.24683 0.24683 1.00000
  Mn2 Mn 0.75317 0.75317 0.75317 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.87259 0.87259 0.87259 1.00000
  Cr2 Cr 0.37791 0.37791 0.37791 1.00000
  Cr3 Cr 0.12741 0.12741 0.12741 1.00000
  Cr4 Cr 0.62209 0.62209 0.62209 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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