Navigation

HEAS Data Platform · Materials Science Database

ErHO3

Alexandria ALEX

Alex-ID: agm007484223 · Space group: P-1 (#2)

Basic Information

Formula
ErHO3
Alex-ID
agm007484223
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.54
ų
Cell a
3.9290
Å
Cell b
4.7254
Å
Cell c
6.3554
Å
α angle
70.71
°
β angle
79.78
°
γ angle
79.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHO3
Er
2.00 · 20.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-2.4076
eV/atom
Corrected total energy
-69.4305
eV
Raw total energy
-65.2168
eV

Electronic Structure

Indirect band gap
2.7402
eV
Direct band gap
2.7804
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_29_spg167

Decomposition

ErO5 H2O ErO2

Computed at

2024-05-29 10:26:04.584687

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: agm007484223).

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 agm007484223
data_agm007484223
_cell_length_a     3.92904
_cell_length_b     4.72545
_cell_length_c     6.35542
_cell_angle_alpha  70.70970
_cell_angle_beta   79.78081
_cell_angle_gamma  79.16201
_cell_volume       108.53715
_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 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  H1 H 0.35265 0.13525 0.26237 1.00000
  H2 H 0.64735 0.86475 0.73763 1.00000
  O1 O 0.05952 0.51713 0.27086 1.00000
  O2 O 0.83243 0.31568 0.23727 1.00000
  O3 O 0.44776 0.94844 0.22385 1.00000
  O4 O 0.16757 0.68432 0.76273 1.00000
  O5 O 0.55224 0.05156 0.77615 1.00000
  O6 O 0.94048 0.48287 0.72914 1.00000
Get direct link