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Ca4N2F5

Alexandria ALEX

Alex-ID: agm003359619 · 空间群: Immm (#71)

基础信息

化学式
Ca4N2F5
Alex-ID
agm003359619
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
163.02
ų
晶胞参数 a
3.5283
Å
晶胞参数 b
6.4398
Å
晶胞参数 c
8.0597
Å
α 角
113.55
°
β 角
102.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4N2F5
Ca
4.00 · 36.4%
N
2.00 · 18.2%
F
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0996
eV/atom
形成能
-3.0714
eV/atom
校正后总能量
-64.8011
eV
原始总能量
-64.8011
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0212
eV
费米能级态密度
1.8873
总磁矩
1.0013
μB

其他信息

原型 ID

A2B4C5_397_spg12

分解产物

Ca2NF CaN2 CaF2

计算时间

2022-02-05 10:48:33.801575

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: agm003359619).

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 agm003359619
data_agm003359619
_cell_length_a     3.52829
_cell_length_b     6.43980
_cell_length_c     8.05967
_cell_angle_alpha  113.54742
_cell_angle_beta   102.64359
_cell_angle_gamma  90.00000
_cell_volume       163.02311
_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 0.00000 0.25949 0.00000 1.00000
  Ca2 Ca 0.70432 0.70432 0.40864 1.00000
  Ca3 Ca 1.00000 0.74051 1.00000 1.00000
  Ca4 Ca 0.29568 0.29568 0.59136 1.00000
  N1 N 0.45298 0.45298 0.90597 1.00000
  N2 N 0.54702 0.54702 0.09403 1.00000
  F1 F 0.82441 0.07675 0.64882 1.00000
  F2 F 0.82441 0.57207 0.64882 1.00000
  F3 F 0.17559 0.42793 0.35118 1.00000
  F4 F 0.17559 0.92325 0.35118 1.00000
  F5 F 0.50000 0.00000 0.00000 1.00000
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