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HEAS Data Platform · Materials Science Database

YUCrN4

Alexandria ALEX

Alex-ID: agm064839367 · Space group: Cmcm (#63)

Basic Information

Formula
YUCrN4
Alex-ID
agm064839367
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
165.18
ų
Cell a
6.6398
Å
Cell b
6.6398
Å
Cell c
5.2239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YUCrN4
Y
2.00 · 14.3%
U
2.00 · 14.3%
Cr
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1731
eV/atom
Formation energy
-1.2791
eV/atom
Corrected total energy
-136.2764
eV
Raw total energy
-136.2764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.7461
Total magnetisation
1.1248
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Y2UN4 UN2 CrN

Computed at

2024-08-08 01:33:16.814643

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: agm064839367).

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 agm064839367
data_agm064839367
_cell_length_a     6.63975
_cell_length_b     6.63975
_cell_length_c     5.22393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.17564
_cell_volume       165.17540
_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
  Y1 Y 0.60440 0.39560 0.75000 1.00000
  Y2 Y 0.39560 0.60440 0.25000 1.00000
  U1 U 0.11081 0.88919 0.25000 1.00000
  U2 U 0.88919 0.11081 0.75000 1.00000
  Cr1 Cr 0.26627 0.73373 0.75000 1.00000
  Cr2 Cr 0.73373 0.26627 0.25000 1.00000
  N1 N 0.94104 0.05896 0.25000 1.00000
  N2 N 0.42025 0.57975 0.75000 1.00000
  N3 N 0.05896 0.94104 0.75000 1.00000
  N4 N 0.57975 0.42025 0.25000 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.50000 0.00000 1.00000
  N7 N 0.50000 0.00000 0.00000 1.00000
  N8 N 0.00000 0.50000 0.50000 1.00000
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