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HEAS Data Platform · Materials Science Database

BaReIO4

Alexandria ALEX

Alex-ID: agm005047740 · Space group: C2/m (#12)

Basic Information

Formula
BaReIO4
Alex-ID
agm005047740
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.27
ų
Cell a
7.1571
Å
Cell b
7.1571
Å
Cell c
7.9960
Å
α angle
77.96
°
β angle
77.96
°
γ angle
69.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaReIO4
Ba
2.00 · 14.3%
Re
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-2.3553
eV/atom
Corrected total energy
-104.4820
eV
Raw total energy
-98.8637
eV

Electronic Structure

Indirect band gap
1.1824
eV
Direct band gap
1.2972
eV
DOS at Fermi level
-0.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_173_spg12

Decomposition

BaI2 Ba(ReO4)2

Computed at

2022-07-16 03:48:01.208992

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: agm005047740).

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 agm005047740
data_agm005047740
_cell_length_a     7.15708
_cell_length_b     7.15708
_cell_length_c     7.99601
_cell_angle_alpha  77.95786
_cell_angle_beta   77.95786
_cell_angle_gamma  69.58807
_cell_volume       371.27253
_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
  Ba1 Ba 0.23253 0.23253 0.84093 1.00000
  Ba2 Ba 0.76747 0.76747 0.15907 1.00000
  Re1 Re 0.62910 0.62910 0.74501 1.00000
  Re2 Re 0.37090 0.37090 0.25499 1.00000
  I1 I 0.04078 0.04078 0.24493 1.00000
  I2 I 0.95922 0.95922 0.75507 1.00000
  O1 O 0.30868 0.30868 0.47859 1.00000
  O2 O 0.69132 0.69132 0.52141 1.00000
  O3 O 0.15439 0.50231 0.15589 1.00000
  O4 O 0.52420 0.52420 0.21733 1.00000
  O5 O 0.49769 0.84561 0.84411 1.00000
  O6 O 0.50231 0.15439 0.15589 1.00000
  O7 O 0.47580 0.47580 0.78267 1.00000
  O8 O 0.84561 0.49769 0.84411 1.00000
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