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ThMn2Fe3

Alexandria ALEX

Alex-ID: agm005877252 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
ThMn2Fe3
Alex-ID
agm005877252
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
177.14
ų
晶胞参数 a
4.5779
Å
晶胞参数 b
6.2878
Å
晶胞参数 c
6.2878
Å
α 角
101.85
°
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
ThMn2Fe3
Th
2.00 · 16.7%
Mn
4.00 · 33.3%
Fe
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0622
eV/atom
形成能
0.0177
eV/atom
校正后总能量
-102.0869
eV
原始总能量
-102.0869
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
10.6198
总磁矩
2.4136
μB

其他信息

原型 ID

AB2C3_38_spg63

分解产物

Th2Fe7 Th7Fe3 Mn

计算时间

2023-08-22 18:22:22.830664

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: agm005877252).

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 agm005877252
data_agm005877252
_cell_length_a     4.57788
_cell_length_b     6.28781
_cell_length_c     6.28781
_cell_angle_alpha  101.84925
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.13699
_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
  Th1 Th 0.25000 0.31885 0.31885 1.00000
  Th2 Th 0.75000 0.68115 0.68115 1.00000
  Mn1 Mn 0.50000 0.79380 0.20620 1.00000
  Mn2 Mn 0.00000 0.79380 0.20620 1.00000
  Mn3 Mn 0.00000 0.20620 0.79380 1.00000
  Mn4 Mn 0.50000 0.20620 0.79380 1.00000
  Fe1 Fe 0.75000 0.46971 0.07435 1.00000
  Fe2 Fe 0.75000 0.07435 0.46971 1.00000
  Fe3 Fe 0.25000 0.53029 0.92565 1.00000
  Fe4 Fe 0.75000 0.06202 0.06202 1.00000
  Fe5 Fe 0.25000 0.93798 0.93798 1.00000
  Fe6 Fe 0.25000 0.92565 0.53029 1.00000
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