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U(CrN2)3

Alexandria ALEX

Alex-ID: agm014682946 · Space group: P2_1 (#4)

Basic Information

Formula
U(CrN2)3
Alex-ID
agm014682946
Elements
3
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
207.79
ų
Cell a
5.0513
Å
Cell b
6.2832
Å
Cell c
7.4412
Å
α angle
61.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(CrN2)3
U
2.00 · 10.0%
Cr
6.00 · 30.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2469
eV/atom
Formation energy
-0.6960
eV/atom
Corrected total energy
-189.6654
eV
Raw total energy
-189.6654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
13.8156
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C6_306_spg36

Decomposition

UN2 CrN2 CrN

Computed at

2024-08-14 20:10:15.707518

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: agm014682946).

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 agm014682946
data_agm014682946
_cell_length_a     5.05125
_cell_length_b     6.28324
_cell_length_c     7.44122
_cell_angle_alpha  61.62001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.78678
_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 0.99651 0.69872 0.09918 1.00000
  U2 U 0.49651 0.30128 0.90082 1.00000
  Cr1 Cr 0.49295 0.85169 0.78380 1.00000
  Cr2 Cr 0.96091 0.65959 0.68907 1.00000
  Cr3 Cr 0.43625 0.82996 0.34635 1.00000
  Cr4 Cr 0.93625 0.17004 0.65365 1.00000
  Cr5 Cr 0.99295 0.14831 0.21620 1.00000
  Cr6 Cr 0.46091 0.34041 0.31093 1.00000
  N1 N 0.13292 0.89288 0.73734 1.00000
  N2 N 0.60005 0.68975 0.64052 1.00000
  N3 N 0.08003 0.80786 0.41595 1.00000
  N4 N 0.73311 0.99134 0.91524 1.00000
  N5 N 0.44494 0.57307 0.02881 1.00000
  N6 N 0.60755 0.62303 0.30558 1.00000
  N7 N 0.10755 0.37697 0.69442 1.00000
  N8 N 0.94494 0.42693 0.97119 1.00000
  N9 N 0.23311 0.00866 0.08476 1.00000
  N10 N 0.58003 0.19214 0.58405 1.00000
  N11 N 0.10005 0.31025 0.35948 1.00000
  N12 N 0.63292 0.10712 0.26266 1.00000
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