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Er2InN3

Alexandria ALEX

Alex-ID: agm020520249 · Space group: C2/m (#12)

Basic Information

Formula
Er2InN3
Alex-ID
agm020520249
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.56
ų
Cell a
5.9075
Å
Cell b
5.9075
Å
Cell c
5.8548
Å
α angle
80.22
°
β angle
99.78
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2InN3
Er
4.00 · 33.3%
In
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-1.2682
eV/atom
Corrected total energy
-86.7236
eV
Raw total energy
-86.7236
eV

Electronic Structure

Indirect band gap
1.5682
eV
Direct band gap
1.5682
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

InN ErN

Computed at

2025-04-14 04:59:19

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: agm020520249).

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 agm020520249
data_agm020520249
_cell_length_a     5.90751
_cell_length_b     5.90751
_cell_length_c     5.85476
_cell_angle_alpha  80.21739
_cell_angle_beta   99.78261
_cell_angle_gamma  60.07274
_cell_volume       166.56489
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.83198 0.83198 0.00000 1.00000
  Er4 Er 0.16802 0.16802 0.00000 1.00000
  In1 In 0.66590 0.66590 0.50000 1.00000
  In2 In 0.33410 0.33410 0.50000 1.00000
  N1 N 0.75374 0.24626 0.75230 1.00000
  N2 N 0.24626 0.75374 0.24770 1.00000
  N3 N 0.08431 0.58551 0.75558 1.00000
  N4 N 0.41449 0.91569 0.75558 1.00000
  N5 N 0.58551 0.08431 0.24442 1.00000
  N6 N 0.91569 0.41449 0.24442 1.00000
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