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Ba5Mo

Alexandria ALEX

Alex-ID: agm005476352 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba5Mo
Alex-ID
agm005476352
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
341.24
ų
Cell a
7.3955
Å
Cell b
7.3955
Å
Cell c
7.2044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Mo
Ba
5.00 · 83.3%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0521
eV/atom
Formation energy
1.0521
eV/atom
Corrected total energy
-14.1324
eV
Raw total energy
-14.1324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7523
Total magnetisation
3.7647
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

Mo Ba

Computed at

2023-03-21 15:05:54.884930

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: agm005476352).

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 agm005476352
data_agm005476352
_cell_length_a     7.39549
_cell_length_b     7.39549
_cell_length_c     7.20444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       341.24406
_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 0.33333 0.66667 0.00000 1.00000
  Ba2 Ba 0.66667 0.33333 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.50000 1.00000
  Ba4 Ba 0.00000 0.50000 0.50000 1.00000
  Ba5 Ba 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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