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Er9In3O2

Alexandria ALEX

Alex-ID: agm005609379 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Er9In3O2
Alex-ID
agm005609379
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
326.85
ų
Cell a
6.7482
Å
Cell b
6.7482
Å
Cell c
8.2879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er9In3O2
Er
9.00 · 64.3%
In
3.00 · 21.4%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-1.1537
eV/atom
Corrected total energy
-75.4427
eV
Raw total energy
-74.0381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.5336
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

Er2In Er2O3 Er

Computed at

2023-06-14 08:52:36.582808

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: agm005609379).

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 agm005609379
data_agm005609379
_cell_length_a     6.74816
_cell_length_b     6.74816
_cell_length_c     8.28792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       326.84908
_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 0.16764 0.83236 0.66763 1.00000
  Er2 Er 0.16764 0.33528 0.66763 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.83236 0.66472 0.33237 1.00000
  Er5 Er 0.33528 0.16764 0.33237 1.00000
  Er6 Er 0.66472 0.83236 0.66763 1.00000
  Er7 Er 0.83236 0.16764 0.33237 1.00000
  Er8 Er 0.00000 0.50000 0.00000 1.00000
  Er9 Er 0.50000 0.00000 0.00000 1.00000
  In1 In 0.66667 0.33333 0.66793 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.33333 0.66667 0.33207 1.00000
  O1 O 0.66667 0.33333 0.15745 1.00000
  O2 O 0.33333 0.66667 0.84255 1.00000
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