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Ca2FeN2

Alexandria ALEX

Alex-ID: agm003205271 · Space group: C2/m (#12)

Basic Information

Formula
Ca2FeN2
Alex-ID
agm003205271
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.49
ų
Cell a
5.9753
Å
Cell b
5.9753
Å
Cell c
6.6993
Å
α angle
61.82
°
β angle
61.82
°
γ angle
49.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2FeN2
Ca
4.00 · 40.0%
Fe
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.8645
eV/atom
Corrected total energy
-65.3881
eV
Raw total energy
-65.3881
eV

Electronic Structure

Indirect band gap
0.0420
eV
Direct band gap
0.0893
eV
DOS at Fermi level
1.8182
Total magnetisation
4.0016
μB

Additional Information

Prototype ID

AB2C2_400_spg12

Decomposition

Ca3FeN3 Fe

Computed at

2021-12-03 21:05:18.774310

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003205271).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003205271
data_agm003205271
_cell_length_a     5.97525
_cell_length_b     5.97525
_cell_length_c     6.69933
_cell_angle_alpha  61.81867
_cell_angle_beta   61.81867
_cell_angle_gamma  49.08697
_cell_volume       154.48763
_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 0.31885 0.31885 0.60331 1.00000
  Ca2 Ca 0.68115 0.68115 0.39669 1.00000
  Ca3 Ca 0.95994 0.95994 0.77445 1.00000
  Ca4 Ca 0.04006 0.04006 0.22555 1.00000
  Fe1 Fe 0.62674 0.62674 0.87107 1.00000
  Fe2 Fe 0.37326 0.37326 0.12893 1.00000
  N1 N 0.80917 0.80917 0.62090 1.00000
  N2 N 0.19083 0.19083 0.37910 1.00000
  N3 N 0.51921 0.51921 0.19670 1.00000
  N4 N 0.48079 0.48079 0.80330 1.00000
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