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UCr3(FeN3)2

Alexandria ALEX

Alex-ID: agm034763757 · Space group: C2/m (#12)

Basic Information

Formula
UCr3(FeN3)2
Alex-ID
agm034763757
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.01
ų
Cell a
6.7422
Å
Cell b
6.7422
Å
Cell c
6.1447
Å
α angle
75.52
°
β angle
75.52
°
γ angle
26.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCr3(FeN3)2
U
1.00 · 8.3%
Cr
3.00 · 25.0%
Fe
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2401
eV/atom
Formation energy
-0.5754
eV/atom
Corrected total energy
-111.7035
eV
Raw total energy
-111.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.5111
Total magnetisation
13.7466
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Fe3N UN2 CrN FeN

Computed at

2024-08-14 17:59:29.995577

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: agm034763757).

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 agm034763757
data_agm034763757
_cell_length_a     6.74219
_cell_length_b     6.74219
_cell_length_c     6.14472
_cell_angle_alpha  75.51905
_cell_angle_beta   75.51905
_cell_angle_gamma  26.39614
_cell_volume       120.01324
_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
  U1 U 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.82734 0.82734 0.82387 1.00000
  Cr3 Cr 0.17266 0.17266 0.17613 1.00000
  Fe1 Fe 0.82288 0.82288 0.36568 1.00000
  Fe2 Fe 0.17712 0.17712 0.63432 1.00000
  N1 N 0.32891 0.32891 0.07429 1.00000
  N2 N 0.66302 0.66302 0.39879 1.00000
  N3 N 0.67109 0.67109 0.92571 1.00000
  N4 N 0.99847 0.99847 0.72431 1.00000
  N5 N 0.00153 0.00153 0.27569 1.00000
  N6 N 0.33698 0.33698 0.60121 1.00000
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