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HEAS Data Platform · Materials Science Database

Ac12Fe3N5

Alexandria ALEX

Alex-ID: agm001827554 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ac12Fe3N5
Alex-ID
agm001827554
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,279.88
ų
Cell a
14.3608
Å
Cell b
14.3608
Å
Cell c
14.3608
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Fe3N5
Ac
48.00 · 60.0%
Fe
12.00 · 15.0%
N
20.00 · 25.0%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
-0.3976
eV/atom
Corrected total energy
-489.6134
eV
Raw total energy
-489.6134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
56.0857
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ac Fe AcN

Computed at

2022-05-11 10:59:48.576106

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: agm001827554).

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 agm001827554
data_agm001827554
_cell_length_a     14.36078
_cell_length_b     14.36078
_cell_length_c     14.36078
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2279.88061
_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
  Ac1 Ac 0.70665 0.12244 0.02600 1.00000
  Ac2 Ac 0.31935 0.52600 0.40356 1.00000
  Ac3 Ac 0.97400 0.37756 0.29335 1.00000
  Ac4 Ac 0.52600 0.20665 0.12244 1.00000
  Ac5 Ac 0.58421 0.70665 0.68065 1.00000
  Ac6 Ac 0.97400 0.59644 0.18065 1.00000
  Ac7 Ac 0.31935 0.79335 0.41579 1.00000
  Ac8 Ac 0.09644 0.91579 0.12244 1.00000
  Ac9 Ac 0.59644 0.97400 0.68065 1.00000
  Ac10 Ac 0.70665 0.58421 0.18065 1.00000
  Ac11 Ac 0.79335 0.47400 0.37756 1.00000
  Ac12 Ac 0.81935 0.90356 0.02600 1.00000
  Ac13 Ac 0.12244 0.70665 0.52600 1.00000
  Ac14 Ac 0.37756 0.40356 0.08421 1.00000
  Ac15 Ac 0.08421 0.90356 0.37756 1.00000
  Ac16 Ac 0.41579 0.12244 0.59644 1.00000
  Ac17 Ac 0.08421 0.18065 0.20665 1.00000
  Ac18 Ac 0.47400 0.68065 0.09644 1.00000
  Ac19 Ac 0.81935 0.91579 0.29335 1.00000
  Ac20 Ac 0.12244 0.41579 0.09644 1.00000
  Ac21 Ac 0.37756 0.97400 0.79335 1.00000
  Ac22 Ac 0.59644 0.62244 0.41579 1.00000
  Ac23 Ac 0.90356 0.81935 0.52600 1.00000
  Ac24 Ac 0.79335 0.31935 0.91579 1.00000
  Ac25 Ac 0.40356 0.37756 0.58421 1.00000
  Ac26 Ac 0.09644 0.18065 0.47400 1.00000
  Ac27 Ac 0.20665 0.68065 0.08421 1.00000
  Ac28 Ac 0.18065 0.08421 0.70665 1.00000
  Ac29 Ac 0.62244 0.02600 0.20665 1.00000
  Ac30 Ac 0.87756 0.58421 0.90356 1.00000
  Ac31 Ac 0.52600 0.31935 0.90356 1.00000
  Ac32 Ac 0.58421 0.87756 0.40356 1.00000
  Ac33 Ac 0.91579 0.81935 0.79335 1.00000
  Ac34 Ac 0.91579 0.09644 0.62244 1.00000
  Ac35 Ac 0.87756 0.29335 0.47400 1.00000
  Ac36 Ac 0.18065 0.09644 0.97400 1.00000
  Ac37 Ac 0.62244 0.59644 0.91579 1.00000
  Ac38 Ac 0.40356 0.02600 0.31935 1.00000
  Ac39 Ac 0.29335 0.41579 0.81935 1.00000
  Ac40 Ac 0.20665 0.52600 0.62244 1.00000
  Ac41 Ac 0.90356 0.08421 0.87756 1.00000
  Ac42 Ac 0.68065 0.20665 0.58421 1.00000
  Ac43 Ac 0.47400 0.79335 0.87756 1.00000
  Ac44 Ac 0.02600 0.40356 0.81935 1.00000
  Ac45 Ac 0.41579 0.29335 0.31935 1.00000
  Ac46 Ac 0.02600 0.62244 0.70665 1.00000
  Ac47 Ac 0.68065 0.47400 0.59644 1.00000
  Ac48 Ac 0.29335 0.87756 0.97400 1.00000
  Fe1 Fe 0.75000 0.37500 0.12500 1.00000
  Fe2 Fe 0.87500 0.75000 0.12500 1.00000
  Fe3 Fe 0.37500 0.75000 0.62500 1.00000
  Fe4 Fe 0.25000 0.12500 0.37500 1.00000
  Fe5 Fe 0.87500 0.12500 0.25000 1.00000
  Fe6 Fe 0.37500 0.62500 0.25000 1.00000
  Fe7 Fe 0.62500 0.37500 0.75000 1.00000
  Fe8 Fe 0.12500 0.87500 0.75000 1.00000
  Fe9 Fe 0.75000 0.87500 0.62500 1.00000
  Fe10 Fe 0.62500 0.25000 0.37500 1.00000
  Fe11 Fe 0.12500 0.25000 0.87500 1.00000
  Fe12 Fe 0.25000 0.62500 0.87500 1.00000
  N1 N 0.12500 0.37500 0.25000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.37500 0.25000 0.12500 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.50000 0.50000 0.00000 1.00000
  N7 N 0.12500 0.75000 0.37500 1.00000
  N8 N 0.75000 0.12500 0.87500 1.00000
  N9 N 0.75000 0.62500 0.37500 1.00000
  N10 N 0.37500 0.12500 0.75000 1.00000
  N11 N 0.62500 0.87500 0.25000 1.00000
  N12 N 0.50000 0.50000 0.50000 1.00000
  N13 N 0.50000 0.00000 0.00000 1.00000
  N14 N 0.00000 0.00000 0.50000 1.00000
  N15 N 0.25000 0.37500 0.62500 1.00000
  N16 N 0.25000 0.87500 0.12500 1.00000
  N17 N 0.00000 0.50000 0.50000 1.00000
  N18 N 0.87500 0.25000 0.62500 1.00000
  N19 N 0.62500 0.75000 0.87500 1.00000
  N20 N 0.87500 0.62500 0.75000 1.00000
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