Navigation

HEAS Data Platform · Materials Science Database

NdYCrN4

Alexandria ALEX

Alex-ID: agm019270331 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NdYCrN4
Alex-ID
agm019270331
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
204.95
ų
Cell a
5.4179
Å
Cell b
5.5695
Å
Cell c
7.0095
Å
α angle
75.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYCrN4
Nd
2.00 · 14.3%
Y
2.00 · 14.3%
Cr
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-1.2581
eV/atom
Corrected total energy
-122.9513
eV
Raw total energy
-122.9513
eV

Electronic Structure

Indirect band gap
1.4464
eV
Direct band gap
1.6094
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1048_spg2

Decomposition

CrN2 Nd2CrN4 YN

Computed at

2024-09-30 16:38:45.928873

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: agm019270331).

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 agm019270331
data_agm019270331
_cell_length_a     5.41788
_cell_length_b     5.56952
_cell_length_c     7.00953
_cell_angle_alpha  75.69264
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.95219
_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
  Nd1 Nd 0.75000 0.78725 0.52738 1.00000
  Nd2 Nd 0.25000 0.21275 0.47262 1.00000
  Y1 Y 0.75000 0.75969 0.03510 1.00000
  Y2 Y 0.25000 0.24031 0.96490 1.00000
  Cr1 Cr 0.75000 0.23807 0.71659 1.00000
  Cr2 Cr 0.25000 0.76193 0.28341 1.00000
  N1 N 0.49872 0.96535 0.22568 1.00000
  N2 N 0.99872 0.03465 0.77432 1.00000
  N3 N 0.50128 0.03465 0.77432 1.00000
  N4 N 0.00128 0.96535 0.22568 1.00000
  N5 N 0.75000 0.46094 0.85029 1.00000
  N6 N 0.25000 0.53906 0.14971 1.00000
  N7 N 0.75000 0.37199 0.46766 1.00000
  N8 N 0.25000 0.62801 0.53234 1.00000
Get direct link