Navigation

HEAS Data Platform · Materials Science Database

Ba2AlMo3O8

Alexandria ALEX

Alex-ID: agm005228544 · Space group: Amm2 (#38)

Basic Information

Formula
Ba2AlMo3O8
Alex-ID
agm005228544
Elements
4
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
206.35
ų
Cell a
4.1973
Å
Cell b
4.1973
Å
Cell c
11.7142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlMo3O8
Ba
2.00 · 14.3%
Al
1.00 · 7.1%
Mo
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3403
eV/atom
Formation energy
-2.2826
eV/atom
Corrected total energy
-111.7062
eV
Raw total energy
-95.4949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
3.0151
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C3D8_151_spg38

Decomposition

BaMoO3 BaAl2O4 Mo MoO2

Computed at

2023-05-06 20:04:15.949909

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: agm005228544).

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 agm005228544
data_agm005228544
_cell_length_a     4.19729
_cell_length_b     4.19729
_cell_length_c     11.71425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.93645
_cell_volume       206.34541
_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 0.49096 0.50904 0.82249 1.00000
  Ba2 Ba 0.49096 0.50904 0.17751 1.00000
  Al1 Al 0.36340 0.63660 0.50000 1.00000
  Mo1 Mo 0.00647 0.99353 0.63612 1.00000
  Mo2 Mo 0.99290 0.00710 0.00000 1.00000
  Mo3 Mo 0.00647 0.99353 0.36388 1.00000
  O1 O 0.51431 0.90845 0.61566 1.00000
  O2 O 0.09155 0.48569 0.61566 1.00000
  O3 O 0.99595 0.50669 0.00000 1.00000
  O4 O 0.99041 0.00959 0.81786 1.00000
  O5 O 0.51431 0.90845 0.38434 1.00000
  O6 O 0.09155 0.48569 0.38434 1.00000
  O7 O 0.99041 0.00959 0.18214 1.00000
  O8 O 0.49331 0.00405 0.00000 1.00000
Get direct link