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Li3MoF6

Alexandria ALEX

Alex-ID: agm078932260 · Space group: R3 (#146)

Basic Information

Formula
Li3MoF6
Alex-ID
agm078932260
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
112.30
ų
Cell a
5.6307
Å
Cell b
5.6307
Å
Cell c
5.6307
Å
α angle
55.25
°
β angle
55.25
°
γ angle
55.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MoF6
Li
3.00 · 30.0%
Mo
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-3.0495
eV/atom
Corrected total energy
-55.5905
eV
Raw total energy
-52.0595
eV

Electronic Structure

Indirect band gap
4.9987
eV
Direct band gap
5.0263
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

LiMoF4 LiF

Computed at

2025-03-05 05:39:57

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: agm078932260).

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 agm078932260
data_agm078932260
_cell_length_a     5.63069
_cell_length_b     5.63069
_cell_length_c     5.63069
_cell_angle_alpha  55.25225
_cell_angle_beta   55.25225
_cell_angle_gamma  55.25225
_cell_volume       112.30243
_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
  Li1 Li 0.48042 0.48042 0.48042 1.00000
  Li2 Li 0.68530 0.68530 0.68530 1.00000
  Li3 Li 0.97179 0.97179 0.97179 1.00000
  Mo1 Mo 0.17942 0.17942 0.17942 1.00000
  F1 F 0.27801 0.58945 0.89504 1.00000
  F2 F 0.58945 0.89504 0.27801 1.00000
  F3 F 0.89504 0.27801 0.58945 1.00000
  F4 F 0.08743 0.77306 0.40398 1.00000
  F5 F 0.77306 0.40398 0.08743 1.00000
  F6 F 0.40398 0.08743 0.77306 1.00000
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