Navigation

HEAS Data Platform · Materials Science Database

YbErO3

Alexandria ALEX

Alex-ID: agm002302780 · Space group: C2/m (#12)

Basic Information

Formula
YbErO3
Alex-ID
agm002302780
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.47
ų
Cell a
5.8131
Å
Cell b
5.9322
Å
Cell c
5.9328
Å
α angle
92.04
°
β angle
120.02
°
γ angle
118.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbErO3
Yb
2.00 · 20.0%
O
6.00 · 60.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2856
eV/atom
Formation energy
-3.3524
eV/atom
Corrected total energy
-75.4508
eV
Raw total energy
-71.2371
eV

Electronic Structure

Indirect band gap
0.1837
eV
Direct band gap
0.2564
eV
DOS at Fermi level
0.4065
Total magnetisation
2.0238
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Yb2O3 Er2O3

Computed at

2019-01-09 05:54:47

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: agm002302780).

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 agm002302780
data_agm002302780
_cell_length_a     5.81309
_cell_length_b     5.93220
_cell_length_c     5.93283
_cell_angle_alpha  92.04465
_cell_angle_beta   120.01596
_cell_angle_gamma  118.83818
_cell_volume       144.46716
_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
  Yb1 Yb 0.41617 0.21203 0.70375 1.00000
  Yb2 Yb 0.58369 0.78780 0.29623 1.00000
  O1 O 0.99944 0.18460 0.68464 1.00000
  O2 O 0.49963 0.36420 0.36375 1.00000
  O3 O 0.00037 0.81525 0.31528 1.00000
  O4 O 0.50034 0.63569 0.63629 1.00000
  O5 O 0.76824 0.17426 0.09431 1.00000
  O6 O 0.23215 0.82604 0.90574 1.00000
  Er1 Er 0.99999 0.99995 0.00000 1.00000
  Er2 Er 0.99998 0.49996 0.50001 1.00000
Get direct link