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BaNaMoF6

Alexandria ALEX

Alex-ID: agm090580482 · Space group: R3 (#146)

Basic Information

Formula
BaNaMoF6
Alex-ID
agm090580482
Elements
4
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
159.22
ų
Cell a
5.9978
Å
Cell b
5.9978
Å
Cell c
5.9978
Å
α angle
61.95
°
β angle
61.95
°
γ angle
61.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaMoF6
Ba
1.00 · 11.1%
Na
1.00 · 11.1%
Mo
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-3.3201
eV/atom
Corrected total energy
-52.4775
eV
Raw total energy
-48.9465
eV

Electronic Structure

Indirect band gap
4.3712
eV
Direct band gap
4.4920
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

BaNaMoF6

Computed at

2025-03-15 05:06:24

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: agm090580482).

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 agm090580482
data_agm090580482
_cell_length_a     5.99778
_cell_length_b     5.99778
_cell_length_c     5.99778
_cell_angle_alpha  61.94983
_cell_angle_beta   61.94983
_cell_angle_gamma  61.94983
_cell_volume       159.22171
_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 0.81212 0.81212 0.81212 1.00000
  Na1 Na 0.56047 0.56047 0.56047 1.00000
  Mo1 Mo 0.06433 0.06433 0.06433 1.00000
  F1 F 0.37503 0.23046 0.82874 1.00000
  F2 F 0.23046 0.82874 0.37503 1.00000
  F3 F 0.82874 0.37503 0.23046 1.00000
  F4 F 0.29996 0.77179 0.87582 1.00000
  F5 F 0.77179 0.87582 0.29996 1.00000
  F6 F 0.87582 0.29996 0.77179 1.00000
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