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Fe3C

Alexandria ALEX

Alex-ID: agm005289573 · 空间群: I4/mmm (#139)

基础信息

化学式
Fe3C
Alex-ID
agm005289573
元素数
2
位点数
16
空间群
I4/mmm (#139)
晶系
tetragonal
体积
160.42
ų
晶胞参数 a
2.8176
Å
晶胞参数 b
5.6332
Å
晶胞参数 c
10.1072
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
Fe3C
Fe
12.00 · 75.0%
C
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.2075
eV/atom
形成能
0.2075
eV/atom
校正后总能量
-135.1283
eV
原始总能量
-135.1283
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.2030
总磁矩
20.5916
μB

其他信息

原型 ID

AB3_5407_spg139

分解产物

C Fe

计算时间

2024-10-04 02:11:02

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: agm005289573).

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 agm005289573
data_agm005289573
_cell_length_a     2.81759
_cell_length_b     5.63318
_cell_length_c     10.10725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.42192
_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
  Fe1 Fe 0.25005 0.87486 0.00000 1.00000
  Fe2 Fe 0.24995 0.37486 0.00000 1.00000
  Fe3 Fe 0.74995 0.12514 0.50000 1.00000
  Fe4 Fe 0.75005 0.62514 0.50000 1.00000
  Fe5 Fe 0.25001 0.87503 0.31761 1.00000
  Fe6 Fe 0.24999 0.37503 0.68239 1.00000
  Fe7 Fe 0.74999 0.12497 0.81761 1.00000
  Fe8 Fe 0.75001 0.62497 0.18239 1.00000
  Fe9 Fe 0.74999 0.12497 0.18239 1.00000
  Fe10 Fe 0.75001 0.62497 0.81761 1.00000
  Fe11 Fe 0.25001 0.87503 0.68239 1.00000
  Fe12 Fe 0.24999 0.37503 0.31761 1.00000
  C1 C 0.75001 0.12484 0.00000 1.00000
  C2 C 0.74999 0.62484 0.00000 1.00000
  C3 C 0.24999 0.87516 0.50000 1.00000
  C4 C 0.25001 0.37516 0.50000 1.00000
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