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ErBiSeO2

Alexandria ALEX

Alex-ID: agm005010028 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ErBiSeO2
Alex-ID
agm005010028
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.25
ų
Cell a
4.0133
Å
Cell b
6.5244
Å
Cell c
7.6958
Å
α angle
105.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErBiSeO2
Er
2.00 · 20.0%
Bi
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-2.3288
eV/atom
Corrected total energy
-66.9898
eV
Raw total energy
-64.1806
eV

Electronic Structure

Indirect band gap
2.1570
eV
Direct band gap
2.5013
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Bi2SeO2 Bi2Se3 Er2O3

Computed at

2022-07-04 22:27:52.727825

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: agm005010028).

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 agm005010028
data_agm005010028
_cell_length_a     4.01331
_cell_length_b     6.52443
_cell_length_c     7.69584
_cell_angle_alpha  105.42774
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.25104
_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 0.25000 0.67878 0.92350 1.00000
  Er2 Er 0.75000 0.32122 0.07650 1.00000
  Bi1 Bi 0.25000 0.69347 0.40999 1.00000
  Bi2 Bi 0.75000 0.30653 0.59001 1.00000
  Se1 Se 0.25000 0.05440 0.78797 1.00000
  Se2 Se 0.75000 0.94560 0.21203 1.00000
  O1 O 0.75000 0.50224 0.37467 1.00000
  O2 O 0.25000 0.49776 0.62533 1.00000
  O3 O 0.75000 0.52187 0.87794 1.00000
  O4 O 0.25000 0.47813 0.12206 1.00000
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