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Er6In2N

Alexandria ALEX

Alex-ID: agm003501774 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Er6In2N
Alex-ID
agm003501774
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
234.13
ų
Cell a
3.4897
Å
Cell b
9.0372
Å
Cell c
8.6910
Å
α angle
121.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6In2N
Er
6.00 · 66.7%
In
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2197
eV/atom
Formation energy
-0.4963
eV/atom
Corrected total energy
-45.3356
eV
Raw total energy
-45.3356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5227
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C6_814_spg12

Decomposition

Er2In Er3InN Er

Computed at

2022-03-10 09:20:46.701290

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: agm003501774).

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 agm003501774
data_agm003501774
_cell_length_a     3.48973
_cell_length_b     9.03717
_cell_length_c     8.69095
_cell_angle_alpha  121.32678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.13123
_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 0.60420 0.00000 1.00000
  Er2 Er 0.50000 0.42812 0.40615 1.00000
  Er3 Er 0.50000 0.02197 0.59385 1.00000
  Er4 Er 0.00000 0.26690 1.00000 1.00000
  Er5 Er 0.00000 0.79171 0.78732 1.00000
  Er6 Er 0.00000 0.00440 0.21268 1.00000
  In1 In 0.00000 0.34488 0.65820 1.00000
  In2 In 0.00000 0.68668 0.34180 1.00000
  N1 N 0.50000 0.85117 0.00000 1.00000
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