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LaU2CrN4

Alexandria ALEX

Alex-ID: agm004784697 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaU2CrN4
Alex-ID
agm004784697
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.09
ų
Cell a
3.4047
Å
Cell b
6.0854
Å
Cell c
11.3658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaU2CrN4
La
2.00 · 12.5%
U
4.00 · 25.0%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-1.3783
eV/atom
Corrected total energy
-159.9270
eV
Raw total energy
-159.9270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.7627
Total magnetisation
1.5286
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

UN U2CrN3 La2UN4 Cr

Computed at

2022-07-18 05:02:40.296723

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: agm004784697).

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 agm004784697
data_agm004784697
_cell_length_a     3.40469
_cell_length_b     6.08541
_cell_length_c     11.36584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.24478
_cell_volume       226.08630
_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
  La1 La 0.09653 0.19305 0.75000 1.00000
  La2 La 0.90347 0.80695 0.25000 1.00000
  U1 U 0.36772 0.73544 0.55421 1.00000
  U2 U 0.63228 0.26456 0.05421 1.00000
  U3 U 0.63228 0.26456 0.44579 1.00000
  U4 U 0.36772 0.73544 0.94579 1.00000
  Cr1 Cr 0.83632 0.67265 0.75000 1.00000
  Cr2 Cr 0.16368 0.32735 0.25000 1.00000
  N1 N 0.26421 0.52841 0.11407 1.00000
  N2 N 0.73579 0.47159 0.61407 1.00000
  N3 N 0.73579 0.47159 0.88593 1.00000
  N4 N 0.26421 0.52841 0.38593 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43340 0.86679 0.75000 1.00000
  N8 N 0.56660 0.13321 0.25000 1.00000
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