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CaFe2N3

Alexandria ALEX

Alex-ID: agm005690257 · Space group: Cmcm (#63)

Basic Information

Formula
CaFe2N3
Alex-ID
agm005690257
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.43
ų
Cell a
4.6689
Å
Cell b
6.1631
Å
Cell c
5.6840
Å
α angle
122.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe2N3
Ca
2.00 · 16.7%
Fe
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
-0.4106
eV/atom
Corrected total energy
-90.4971
eV
Raw total energy
-90.4971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
5.4167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2211_spg63

Decomposition

CaFeN2 FeN

Computed at

2023-08-23 19:41:40.788745

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: agm005690257).

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 agm005690257
data_agm005690257
_cell_length_a     4.66889
_cell_length_b     6.16311
_cell_length_c     5.68403
_cell_angle_alpha  122.82960
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.43487
_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 0.75000 0.27356 0.54712 1.00000
  Ca2 Ca 0.25000 0.72644 0.45288 1.00000
  Fe1 Fe 0.50000 0.19461 0.00000 1.00000
  Fe2 Fe 0.50000 0.80539 1.00000 1.00000
  Fe3 Fe 0.00000 0.80539 1.00000 1.00000
  Fe4 Fe 0.00000 0.19461 0.00000 1.00000
  N1 N 0.25000 0.52195 0.82770 1.00000
  N2 N 0.75000 0.47805 0.17230 1.00000
  N3 N 0.75000 0.69426 0.17230 1.00000
  N4 N 0.25000 0.30574 0.82770 1.00000
  N5 N 0.25000 0.09476 0.18953 1.00000
  N6 N 0.75000 0.90524 0.81047 1.00000
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