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Er(BiO3)2

Alexandria ALEX

Alex-ID: agm017160549 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Er(BiO3)2
Alex-ID
agm017160549
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
271.81
ų
Cell a
5.0927
Å
Cell b
5.0927
Å
Cell c
10.4803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(BiO3)2
Er
2.00 · 11.1%
Bi
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-2.1167
eV/atom
Corrected total energy
-122.2480
eV
Raw total energy
-113.8205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_485_spg14

Decomposition

BiO2 ErBiO4

Computed at

2025-03-06 13:18:35

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: agm017160549).

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 agm017160549
data_agm017160549
_cell_length_a     5.09271
_cell_length_b     5.09271
_cell_length_c     10.48035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.81469
_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 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.33320 1.00000
  Bi2 Bi 0.00000 0.00000 0.83320 1.00000
  Bi3 Bi 0.00000 0.00000 0.16680 1.00000
  Bi4 Bi 0.50000 0.50000 0.66680 1.00000
  O1 O 0.80542 0.80542 0.33054 1.00000
  O2 O 0.19458 0.19458 0.33054 1.00000
  O3 O 0.69458 0.30542 0.83054 1.00000
  O4 O 0.30542 0.69458 0.83054 1.00000
  O5 O 0.69458 0.30542 0.16946 1.00000
  O6 O 0.30542 0.69458 0.16946 1.00000
  O7 O 0.80542 0.80542 0.66946 1.00000
  O8 O 0.19458 0.19458 0.66946 1.00000
  O9 O 0.81246 0.81246 0.00000 1.00000
  O10 O 0.18754 0.18754 0.00000 1.00000
  O11 O 0.68754 0.31246 0.50000 1.00000
  O12 O 0.31246 0.68754 0.50000 1.00000
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