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Fe11MoC4

Alexandria ALEX

Alex-ID: agm005222735 · 空间群: Pmmm (#47)

基础信息

化学式
Fe11MoC4
Alex-ID
agm005222735
元素数
3
位点数
16
空间群
Pmmm (#47)
晶系
orthorhombic
体积
166.89
ų
晶胞参数 a
2.9223
Å
晶胞参数 b
5.6944
Å
晶胞参数 c
10.0289
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
Fe11MoC4
Fe
11.00 · 68.8%
Mo
1.00 · 6.3%
C
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.2029
eV/atom
形成能
0.1911
eV/atom
校正后总能量
-137.7579
eV
原始总能量
-137.7579
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
15.6563
总磁矩
20.4077
μB

其他信息

原型 ID

AB4C11_18_spg25

分解产物

Mo2C Fe C

计算时间

2023-05-07 01:40:57.590470

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: agm005222735).

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 agm005222735
data_agm005222735
_cell_length_a     2.92225
_cell_length_b     5.69442
_cell_length_c     10.02894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.88681
_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 0.25013 0.00000 0.82070 1.00000
  Fe2 Fe 0.75017 0.24389 0.31100 1.00000
  Fe3 Fe 0.75017 0.24389 0.68900 1.00000
  Fe4 Fe 0.75017 0.75611 0.31100 1.00000
  Fe5 Fe 0.75017 0.75611 0.68900 1.00000
  Fe6 Fe 0.25015 0.50000 0.18453 1.00000
  Fe7 Fe 0.25015 0.50000 0.81547 1.00000
  Fe8 Fe 0.25013 0.00000 0.17930 1.00000
  Fe9 Fe 0.75004 0.73964 0.00000 1.00000
  Fe10 Fe 0.25023 0.00000 0.50000 1.00000
  Fe11 Fe 0.75004 0.26036 0.00000 1.00000
  Mo1 Mo 0.25021 0.50000 0.50000 1.00000
  C1 C 0.25000 0.50000 0.00000 1.00000
  C2 C 0.75020 0.76966 0.50000 1.00000
  C3 C 0.75020 0.23034 0.50000 1.00000
  C4 C 0.24997 0.00000 0.00000 1.00000
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