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Y2Er2N3

Alexandria ALEX

Alex-ID: agm009298959 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er2N3
Alex-ID
agm009298959
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.14
ų
Cell a
6.0479
Å
Cell b
6.0479
Å
Cell c
6.0152
Å
α angle
79.57
°
β angle
100.43
°
γ angle
146.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er2N3
Y
2.00 · 28.6%
Er
2.00 · 28.6%
N
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.6399
eV/atom
Corrected total energy
-57.3887
eV
Raw total energy
-57.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Y6N5 ErN Y

Computed at

2025-04-18 19:36:02

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: agm009298959).

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 agm009298959
data_agm009298959
_cell_length_a     6.04785
_cell_length_b     6.04785
_cell_length_c     6.01520
_cell_angle_alpha  79.56877
_cell_angle_beta   100.43123
_cell_angle_gamma  146.53267
_cell_volume       119.14172
_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 0.62425 0.37575 0.38193 1.00000
  Y2 Y 0.37575 0.62425 0.61807 1.00000
  Er1 Er 0.86527 0.13473 0.13659 1.00000
  Er2 Er 0.13473 0.86527 0.86341 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.74637 0.25363 0.75504 1.00000
  N3 N 0.25363 0.74637 0.24496 1.00000
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