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YErN2

Alexandria ALEX

Alex-ID: agm075178983 · Space group: Cm (#8)

Basic Information

Formula
YErN2
Alex-ID
agm075178983
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
174.77
ų
Cell a
5.9812
Å
Cell b
5.9812
Å
Cell c
6.9090
Å
α angle
73.22
°
β angle
106.78
°
γ angle
131.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErN2
Y
3.00 · 25.0%
Er
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.9229
eV/atom
Corrected total energy
-103.8672
eV
Raw total energy
-103.8672
eV

Electronic Structure

Indirect band gap
0.1330
eV
Direct band gap
0.1330
eV
DOS at Fermi level
0.2843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12383_spg8

Decomposition

ErN YN

Computed at

2025-01-15 04:48:59

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: agm075178983).

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 agm075178983
data_agm075178983
_cell_length_a     5.98124
_cell_length_b     5.98124
_cell_length_c     6.90900
_cell_angle_alpha  73.22240
_cell_angle_beta   106.77760
_cell_angle_gamma  131.81143
_cell_volume       174.77467
_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 0.02811 0.97189 0.38799 1.00000
  Y2 Y 0.36128 0.63872 0.55513 1.00000
  Y3 Y 0.02846 0.97154 0.88922 1.00000
  Er1 Er 0.69519 0.30481 0.72261 1.00000
  Er2 Er 0.36119 0.63881 0.05508 1.00000
  Er3 Er 0.69478 0.30522 0.22138 1.00000
  N1 N 0.85931 0.14069 0.05416 1.00000
  N2 N 0.52930 0.47070 0.38744 1.00000
  N3 N 0.19581 0.80419 0.72418 1.00000
  N4 N 0.19600 0.80400 0.22076 1.00000
  N5 N 0.85922 0.14078 0.55415 1.00000
  N6 N 0.52912 0.47088 0.89077 1.00000
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