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CaNb4Fe3N8

Alexandria ALEX

Alex-ID: agm044993156 · Space group: R-3m (#166)

Basic Information

Formula
CaNb4Fe3N8
Alex-ID
agm044993156
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.63
ų
Cell a
6.3424
Å
Cell b
6.3424
Å
Cell c
6.3424
Å
α angle
58.84
°
β angle
58.84
°
γ angle
58.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb4Fe3N8
Ca
1.00 · 6.3%
Nb
4.00 · 25.0%
Fe
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2525
eV/atom
Formation energy
-0.6819
eV/atom
Corrected total energy
-142.1987
eV
Raw total energy
-142.1987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1530
Total magnetisation
10.6872
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nb5N6 Ca2NbN3 Fe3N FeN

Computed at

2024-08-14 23:37:56.282184

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: agm044993156).

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 agm044993156
data_agm044993156
_cell_length_a     6.34245
_cell_length_b     6.34245
_cell_length_c     6.34245
_cell_angle_alpha  58.84002
_cell_angle_beta   58.84002
_cell_angle_gamma  58.84002
_cell_volume       175.63010
_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 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  N1 N 0.74089 0.25202 0.74089 1.00000
  N2 N 0.74089 0.74089 0.25202 1.00000
  N3 N 0.75248 0.75248 0.75248 1.00000
  N4 N 0.25202 0.74089 0.74089 1.00000
  N5 N 0.74798 0.25911 0.25911 1.00000
  N6 N 0.24752 0.24752 0.24752 1.00000
  N7 N 0.25911 0.25911 0.74798 1.00000
  N8 N 0.25911 0.74798 0.25911 1.00000
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