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CrFe2Ni3

Alexandria ALEX

Alex-ID: agm016865347 · 空间群: P2_1/m (#11)

基础信息

化学式
CrFe2Ni3
Alex-ID
agm016865347
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
135.43
ų
晶胞参数 a
5.0639
Å
晶胞参数 b
3.5209
Å
晶胞参数 c
7.5970
Å
α 角
90.00
°
β 角
91.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CrFe2Ni3
Cr
2.00 · 16.7%
Fe
4.00 · 33.3%
Ni
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0429
eV/atom
形成能
-0.0174
eV/atom
校正后总能量
-88.0094
eV
原始总能量
-88.0094
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
12.2397
总磁矩
7.1817
μB

其他信息

原型 ID

AB2C3_1797_spg2

分解产物

FeNi FeNi3 Cr

计算时间

2025-04-13 18:29:45

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: agm016865347).

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 agm016865347
data_agm016865347
_cell_length_a     5.06388
_cell_length_b     3.52090
_cell_length_c     7.59697
_cell_angle_alpha  90.00000
_cell_angle_beta   91.00753
_cell_angle_gamma  90.00000
_cell_volume       135.42874
_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 0.62453 0.25000 0.74562 1.00000
  Cr2 Cr 0.37547 0.75000 0.25438 1.00000
  Fe1 Fe 0.12744 0.25000 0.08655 1.00000
  Fe2 Fe 0.87256 0.75000 0.91345 1.00000
  Fe3 Fe 0.37005 0.75000 0.58540 1.00000
  Fe4 Fe 0.62995 0.25000 0.41460 1.00000
  Ni1 Ni 0.37382 0.75000 0.91745 1.00000
  Ni2 Ni 0.62618 0.25000 0.08255 1.00000
  Ni3 Ni 0.87229 0.75000 0.24676 1.00000
  Ni4 Ni 0.12771 0.25000 0.75324 1.00000
  Ni5 Ni 0.12338 0.25000 0.41486 1.00000
  Ni6 Ni 0.87662 0.75000 0.58514 1.00000
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