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UNbCrN3

Alexandria ALEX

Alex-ID: agm021925783 · Space group: P-1 (#2)

Basic Information

Formula
UNbCrN3
Alex-ID
agm021925783
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.12
ų
Cell a
4.3214
Å
Cell b
6.0997
Å
Cell c
6.3168
Å
α angle
113.19
°
β angle
106.26
°
γ angle
96.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNbCrN3
U
2.00 · 16.7%
Nb
2.00 · 16.7%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1890
eV/atom
Formation energy
-1.0700
eV/atom
Corrected total energy
-122.5181
eV
Raw total energy
-122.5181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
9.4865
Total magnetisation
1.8220
μB

Additional Information

Prototype ID

ABCD3_18_spg2

Decomposition

UNbN2 Cr2N U4N7 NbN

Computed at

2024-08-08 01:53:28.545951

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: agm021925783).

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 agm021925783
data_agm021925783
_cell_length_a     4.32141
_cell_length_b     6.09972
_cell_length_c     6.31683
_cell_angle_alpha  113.19258
_cell_angle_beta   106.25760
_cell_angle_gamma  96.52920
_cell_volume       142.12041
_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 0.28292 0.33988 0.64348 1.00000
  U2 U 0.71708 0.66012 0.35652 1.00000
  Nb1 Nb 0.03435 0.26201 0.07021 1.00000
  Nb2 Nb 0.96565 0.73799 0.92979 1.00000
  Cr1 Cr 0.57357 0.08955 0.23725 1.00000
  Cr2 Cr 0.42643 0.91045 0.76275 1.00000
  N1 N 0.23875 0.60528 0.43013 1.00000
  N2 N 0.09554 0.04198 0.27989 1.00000
  N3 N 0.52619 0.26373 0.02417 1.00000
  N4 N 0.90446 0.95802 0.72011 1.00000
  N5 N 0.47381 0.73627 0.97583 1.00000
  N6 N 0.76125 0.39472 0.56987 1.00000
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