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Li2MoF

Alexandria ALEX

Alex-ID: agm002848748 · Space group: I-42d (#122)

Basic Information

Formula
Li2MoF
Alex-ID
agm002848748
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
152.81
ų
Cell a
6.0369
Å
Cell b
6.0369
Å
Cell c
5.9835
Å
α angle
59.70
°
β angle
59.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MoF
Mo
2.00 · 25.0%
Li
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8244
eV/atom
Formation energy
-0.7643
eV/atom
Corrected total energy
-38.2727
eV
Raw total energy
-31.2107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
1.7775
Total magnetisation
10.4372
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Li Mo LiF

Computed at

2017-01-05 19:18:54

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: agm002848748).

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 agm002848748
data_agm002848748
_cell_length_a     6.03691
_cell_length_b     6.03691
_cell_length_c     5.98353
_cell_angle_alpha  59.70442
_cell_angle_beta   59.70442
_cell_angle_gamma  90.00000
_cell_volume       152.80733
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.42258 0.12500 0.25000 1.00000
  Li2 Li 0.32742 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.57742 0.75000 1.00000
  Li4 Li 0.87500 0.67258 0.75000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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