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Ba4Mo3

Alexandria ALEX

Alex-ID: agm005485436 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba4Mo3
Alex-ID
agm005485436
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
203.65
ų
Cell a
5.6052
Å
Cell b
5.6052
Å
Cell c
7.4847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Mo3
Ba
4.00 · 57.1%
Mo
3.00 · 42.9%

Energy & Stability

Energy above hull
1.0430
eV/atom
Formation energy
1.0430
eV/atom
Corrected total energy
-32.8833
eV
Raw total energy
-32.8833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_119_spg191

Decomposition

Mo Ba

Computed at

2023-03-17 23:54:31.108778

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: agm005485436).

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 agm005485436
data_agm005485436
_cell_length_a     5.60515
_cell_length_b     5.60515
_cell_length_c     7.48471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.64826
_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 0.00000 0.24570 1.00000
  Ba2 Ba 0.00000 0.00000 0.75430 1.00000
  Ba3 Ba 0.66667 0.33333 0.50000 1.00000
  Ba4 Ba 0.33333 0.66667 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
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