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Ca5FeN4

Alexandria ALEX

Alex-ID: agm005226440 · 空间群: Pmmn (#59)

基础信息

化学式
Ca5FeN4
Alex-ID
agm005226440
元素数
3
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
339.02
ų
晶胞参数 a
5.8334
Å
晶胞参数 b
7.4048
Å
晶胞参数 c
7.8484
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
Ca5FeN4
Ca
10.00 · 50.0%
Fe
2.00 · 10.0%
N
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.2773
eV/atom
形成能
-0.6409
eV/atom
校正后总能量
-113.3827
eV
原始总能量
-113.3827
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
10.3157
总磁矩
8.0463
μB

其他信息

原型 ID

AB4C5_300_spg59

分解产物

Ca3FeN3 Ca2N

计算时间

2023-05-08 06:25:32.082070

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: agm005226440).

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 agm005226440
data_agm005226440
_cell_length_a     5.83340
_cell_length_b     7.40484
_cell_length_c     7.84844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.01672
_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
  Ca1 Ca 0.75696 0.25207 0.30236 1.00000
  Ca2 Ca 0.75696 0.25207 0.69764 1.00000
  Ca3 Ca 0.75696 0.74793 0.30236 1.00000
  Ca4 Ca 0.75696 0.74793 0.69764 1.00000
  Ca5 Ca 0.24304 0.24793 0.19764 1.00000
  Ca6 Ca 0.24304 0.24793 0.80236 1.00000
  Ca7 Ca 0.24304 0.75207 0.19764 1.00000
  Ca8 Ca 0.24304 0.75207 0.80236 1.00000
  Ca9 Ca 0.30936 0.50000 0.50000 1.00000
  Ca10 Ca 0.69064 0.00000 0.00000 1.00000
  Fe1 Fe 0.29827 0.00000 0.50000 1.00000
  Fe2 Fe 0.70173 0.50000 0.00000 1.00000
  N1 N 0.09281 0.77188 0.50000 1.00000
  N2 N 0.09281 0.22812 0.50000 1.00000
  N3 N 0.90719 0.72812 0.00000 1.00000
  N4 N 0.90719 0.27188 0.00000 1.00000
  N5 N 0.51387 0.50000 0.23085 1.00000
  N6 N 0.51387 0.50000 0.76915 1.00000
  N7 N 0.48613 0.00000 0.26915 1.00000
  N8 N 0.48613 0.00000 0.73085 1.00000
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