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BaNa2ReO5

Alexandria ALEX

Alex-ID: agm005177897 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
BaNa2ReO5
Alex-ID
agm005177897
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
130.34
ų
Cell a
3.8963
Å
Cell b
5.9091
Å
Cell c
6.6762
Å
α angle
116.27
°
β angle
106.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2ReO5
Ba
1.00 · 11.1%
Na
2.00 · 22.2%
Re
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-2.3260
eV/atom
Corrected total energy
-62.7343
eV
Raw total energy
-59.2229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
1.1816
Total magnetisation
0.9925
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Na2ReO3 Ba2NaReO6 Na5ReO6

Computed at

2023-01-17 13:38:43.758430

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: agm005177897).

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 agm005177897
data_agm005177897
_cell_length_a     3.89628
_cell_length_b     5.90909
_cell_length_c     6.67621
_cell_angle_alpha  116.26659
_cell_angle_beta   106.96594
_cell_angle_gamma  90.00000
_cell_volume       130.33617
_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 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.22227 0.22227 0.44454 1.00000
  Na2 Na 0.77773 0.77773 0.55546 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62039 0.88818 0.24078 1.00000
  O2 O 0.37961 0.11182 0.75922 1.00000
  O3 O 0.37961 0.64741 0.75922 1.00000
  O4 O 0.62039 0.35259 0.24078 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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