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La4YN4

Alexandria ALEX

Alex-ID: agm006033262 · Space group: C2/m (#12)

Basic Information

Formula
La4YN4
Alex-ID
agm006033262
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.54
ų
Cell a
3.6645
Å
Cell b
6.4045
Å
Cell c
8.2859
Å
α angle
76.26
°
β angle
77.22
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4YN4
La
4.00 · 44.4%
Y
1.00 · 11.1%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.4222
eV/atom
Corrected total energy
-70.7828
eV
Raw total energy
-70.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
3.6446
Total magnetisation
0.8991
μB

Additional Information

Prototype ID

AB4C4_31_spg12

Decomposition

La4N3 YN

Computed at

2023-08-10 23:44:25.241461

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: agm006033262).

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 agm006033262
data_agm006033262
_cell_length_a     3.66454
_cell_length_b     6.40452
_cell_length_c     8.28588
_cell_angle_alpha  76.25824
_cell_angle_beta   77.22449
_cell_angle_gamma  73.37597
_cell_volume       178.53695
_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 0.70659 0.40006 0.18676 1.00000
  La2 La 0.89703 0.82801 0.37792 1.00000
  La3 La 0.29341 0.59994 0.81324 1.00000
  La4 La 0.10297 0.17199 0.62208 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  N1 N 0.31126 0.08619 0.29129 1.00000
  N2 N 0.68874 0.91381 0.70871 1.00000
  N3 N 0.90135 0.28564 0.91166 1.00000
  N4 N 0.09865 0.71436 0.08834 1.00000
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