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CaTi2FeN4

Alexandria ALEX

Alex-ID: agm004775136 · Space group: Cmcm (#63)

Basic Information

Formula
CaTi2FeN4
Alex-ID
agm004775136
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.68
ų
Cell a
3.0667
Å
Cell b
5.5017
Å
Cell c
10.6568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi2FeN4
Ca
2.00 · 12.5%
Ti
4.00 · 25.0%
Fe
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-1.2800
eV/atom
Corrected total energy
-136.6082
eV
Raw total energy
-136.6082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
8.2313
Total magnetisation
0.4914
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

CaTiN2 TiN FeN

Computed at

2022-07-18 03:30:44.988905

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: agm004775136).

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 agm004775136
data_agm004775136
_cell_length_a     3.06669
_cell_length_b     5.50175
_cell_length_c     10.65681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.18271
_cell_volume       172.67892
_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 0.10619 0.21237 0.75000 1.00000
  Ca2 Ca 0.89381 0.78763 0.25000 1.00000
  Ti1 Ti 0.36779 0.73558 0.54146 1.00000
  Ti2 Ti 0.63221 0.26442 0.04146 1.00000
  Ti3 Ti 0.63221 0.26442 0.45854 1.00000
  Ti4 Ti 0.36779 0.73558 0.95854 1.00000
  Fe1 Fe 0.83964 0.67929 0.75000 1.00000
  Fe2 Fe 0.16036 0.32071 0.25000 1.00000
  N1 N 0.26391 0.52783 0.11086 1.00000
  N2 N 0.73609 0.47217 0.61086 1.00000
  N3 N 0.73609 0.47217 0.88914 1.00000
  N4 N 0.26391 0.52783 0.38914 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.42874 0.85748 0.75000 1.00000
  N8 N 0.57126 0.14252 0.25000 1.00000
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