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Er2O3

Alexandria ALEX

Alex-ID: agm002302775 · Space group: Imma (#74)

Basic Information

Formula
Er2O3
Alex-ID
agm002302775
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
144.26
ų
Cell a
5.9562
Å
Cell b
5.9563
Å
Cell c
5.9563
Å
α angle
86.44
°
β angle
123.63
°
γ angle
120.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2O3
O
6.00 · 60.0%
Er
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
-3.8878
eV/atom
Corrected total energy
-86.8790
eV
Raw total energy
-82.6653
eV

Electronic Structure

Indirect band gap
2.6427
eV
Direct band gap
2.6427
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_331_spg74

Decomposition

Er2O3

Computed at

2019-01-09 02:36:26

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: agm002302775).

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 agm002302775
data_agm002302775
_cell_length_a     5.95622
_cell_length_b     5.95626
_cell_length_c     5.95631
_cell_angle_alpha  86.44253
_cell_angle_beta   123.62870
_cell_angle_gamma  120.54829
_cell_volume       144.25651
_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
  O1 O 0.00001 0.15579 0.65579 1.00000
  O2 O 0.50000 0.34421 0.34422 1.00000
  O3 O 0.00000 0.84420 0.34421 1.00000
  O4 O 0.50000 0.65578 0.65578 1.00000
  O5 O 0.83149 0.24998 0.08150 1.00000
  O6 O 0.16848 0.74998 0.91851 1.00000
  Er1 Er 0.44708 0.25001 0.69706 1.00000
  Er2 Er 0.55294 0.74999 0.30294 1.00000
  Er3 Er 0.00000 0.99999 1.00000 1.00000
  Er4 Er 0.00000 0.49999 0.50000 1.00000
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