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CrFeCo14

Alexandria ALEX

Alex-ID: agm005802739 · 空间群: P4/mmm (#123)

基础信息

化学式
CrFeCo14
Alex-ID
agm005802739
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
175.70
ų
晶胞参数 a
4.9811
Å
晶胞参数 b
4.9811
Å
晶胞参数 c
7.0815
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
CrFeCo14
Cr
1.00 · 6.3%
Fe
1.00 · 6.3%
Co
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0544
eV/atom
形成能
0.0483
eV/atom
校正后总能量
-117.0455
eV
原始总能量
-117.0455
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
19.3499
总磁矩
21.7985
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

FeCo Cr Co

计算时间

2023-07-18 16:54:02.509826

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: agm005802739).

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 agm005802739
data_agm005802739
_cell_length_a     4.98109
_cell_length_b     4.98109
_cell_length_c     7.08153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00372
_cell_volume       175.70166
_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
  Cr1 Cr 0.37502 0.62498 0.00000 1.00000
  Fe1 Fe 0.87494 0.12506 0.00000 1.00000
  Co1 Co 0.37497 0.62503 0.50000 1.00000
  Co2 Co 0.87495 0.12505 0.50000 1.00000
  Co3 Co 0.87492 0.62502 0.00000 1.00000
  Co4 Co 0.87498 0.62504 0.50000 1.00000
  Co5 Co 0.37498 0.12508 0.00000 1.00000
  Co6 Co 0.37496 0.12502 0.50000 1.00000
  Co7 Co 0.62442 0.87436 0.74761 1.00000
  Co8 Co 0.62442 0.87436 0.25239 1.00000
  Co9 Co 0.12564 0.37558 0.74761 1.00000
  Co10 Co 0.12564 0.37558 0.25239 1.00000
  Co11 Co 0.12556 0.87444 0.74762 1.00000
  Co12 Co 0.12556 0.87444 0.25238 1.00000
  Co13 Co 0.62451 0.37549 0.74761 1.00000
  Co14 Co 0.62451 0.37549 0.25239 1.00000
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