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Ba2Mo3

Alexandria ALEX

Alex-ID: agm005408224 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Mo3
Alex-ID
agm005408224
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.45
ų
Cell a
10.9171
Å
Cell b
10.9171
Å
Cell c
10.9171
Å
α angle
21.81
°
β angle
21.81
°
γ angle
21.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mo3
Ba
2.00 · 40.0%
Mo
3.00 · 60.0%

Energy & Stability

Energy above hull
1.3001
eV/atom
Formation energy
1.3001
eV/atom
Corrected total energy
-29.8386
eV
Raw total energy
-29.8386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1879
Total magnetisation
3.5600
μB

Additional Information

Prototype ID

A2B3_496_spg166

Decomposition

Mo Ba

Computed at

2023-03-17 18:17:25.469414

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: agm005408224).

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 agm005408224
data_agm005408224
_cell_length_a     10.91710
_cell_length_b     10.91710
_cell_length_c     10.91710
_cell_angle_alpha  21.81222
_cell_angle_beta   21.81222
_cell_angle_gamma  21.81222
_cell_volume       157.44755
_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 0.41260 0.41260 0.41260 1.00000
  Ba2 Ba 0.58740 0.58740 0.58740 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.83349 0.83349 0.83349 1.00000
  Mo3 Mo 0.16651 0.16651 0.16651 1.00000
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