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Ca2Mg(FeN2)2

Alexandria ALEX

Alex-ID: agm011574437 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Mg(FeN2)2
Alex-ID
agm011574437
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.05
ų
Cell a
5.6047
Å
Cell b
5.6047
Å
Cell c
8.1808
Å
α angle
52.82
°
β angle
52.82
°
γ angle
33.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg(FeN2)2
Ca
2.00 · 22.2%
Mg
1.00 · 11.1%
Fe
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.7247
eV/atom
Corrected total energy
-60.8564
eV
Raw total energy
-60.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
4.0981
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_249_spg2

Decomposition

Ca3Fe3N5 Mg3N2

Computed at

2024-04-07 18:22:00

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: agm011574437).

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 agm011574437
data_agm011574437
_cell_length_a     5.60470
_cell_length_b     5.60470
_cell_length_c     8.18083
_cell_angle_alpha  52.81648
_cell_angle_beta   52.81648
_cell_angle_gamma  33.88401
_cell_volume       111.05487
_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 0.61341 0.61341 0.22300 1.00000
  Ca2 Ca 0.38659 0.38659 0.77700 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.71721 0.71721 0.62916 1.00000
  Fe2 Fe 0.28279 0.28279 0.37084 1.00000
  N1 N 0.11071 0.11071 0.65567 1.00000
  N2 N 0.88929 0.88929 0.34433 1.00000
  N3 N 0.68481 0.68481 0.88073 1.00000
  N4 N 0.31519 0.31519 0.11927 1.00000
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