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EuBiBrO2

Alexandria ALEX

Alex-ID: agm077997165 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
EuBiBrO2
Alex-ID
agm077997165
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
214.88
ų
Cell a
7.0998
Å
Cell b
7.0998
Å
Cell c
5.7140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuBiBrO2
Eu
2.00 · 20.0%
Bi
2.00 · 20.0%
Br
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-2.1930
eV/atom
Corrected total energy
-73.4192
eV
Raw total energy
-70.6100
eV

Electronic Structure

Indirect band gap
0.0097
eV
Direct band gap
0.0202
eV
DOS at Fermi level
27.4374
Total magnetisation
13.9817
μB

Additional Information

Prototype ID

ABCD2_98_spg11

Decomposition

EuBi2BrO4 BiBrO Eu2BrO2 Bi

Computed at

2025-01-09 19:56:43

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: agm077997165).

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 agm077997165
data_agm077997165
_cell_length_a     7.09983
_cell_length_b     7.09983
_cell_length_c     5.71399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.75275
_cell_volume       214.87669
_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
  Eu1 Eu 0.60047 0.39953 0.25000 1.00000
  Eu2 Eu 0.39953 0.60047 0.75000 1.00000
  Bi1 Bi 0.91912 0.08088 0.25000 1.00000
  Bi2 Bi 0.08088 0.91912 0.75000 1.00000
  Br1 Br 0.74524 0.25476 0.75000 1.00000
  Br2 Br 0.25476 0.74524 0.25000 1.00000
  O1 O 0.23872 0.23872 0.50000 1.00000
  O2 O 0.76128 0.76128 0.50000 1.00000
  O3 O 0.76128 0.76128 0.00000 1.00000
  O4 O 0.23872 0.23872 0.00000 1.00000
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