LiFe(MoO4)2

Alexandria ALEX

Alex-ID: agm005264549 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiFe(MoO4)2

Alex-ID

agm005264549

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

338.81

Å³

Cell a

6.8606

Cell b

7.2110

Cell c

7.6110

α angle

91.16

β angle

110.44

γ angle

104.69

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiFe(MoO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0153

eV/atom

Formation energy

-2.0913

eV/atom

Corrected total energy

-193.5998

Raw total energy

-162.7732

Electronic Structure

Indirect band gap

2.5186

Direct band gap

2.5409

DOS at Fermi level

0.0000

Total magnetisation

9.8611

μB

Additional Information

Prototype ID

ABC2D8_166_spg2

Decomposition

Li2MoO4 Fe2(MoO4)3

Computed at

2023-05-09 20:47:11.586932

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: agm005264549).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005264549
data_agm005264549
_cell_length_a     6.86060
_cell_length_b     7.21103
_cell_length_c     7.61105
_cell_angle_alpha  91.15856
_cell_angle_beta   110.44417
_cell_angle_gamma  104.69290
_cell_volume       338.81078
_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 0.77120 0.44919 0.24027 1.00000
  Li2 Li 0.22880 0.55081 0.75973 1.00000
  Fe1 Fe 0.40736 0.10172 0.31839 1.00000
  Fe2 Fe 0.59264 0.89828 0.68161 1.00000
  Mo1 Mo 0.82434 0.96836 0.21008 1.00000
  Mo2 Mo 0.33423 0.57802 0.28395 1.00000
  Mo3 Mo 0.17566 0.03164 0.78992 1.00000
  Mo4 Mo 0.66577 0.42198 0.71605 1.00000
  O1 O 0.57032 0.16006 0.60799 1.00000
  O2 O 0.24506 0.03868 0.04100 1.00000
  O3 O 0.72751 0.72996 0.25565 1.00000
  O4 O 0.88598 0.94583 0.66404 1.00000
  O5 O 0.42968 0.83994 0.39201 1.00000
  O6 O 0.69105 0.13197 0.27449 1.00000
  O7 O 0.51387 0.61054 0.65811 1.00000
  O8 O 0.90794 0.51483 0.67984 1.00000
  O9 O 0.25991 0.58284 0.04112 1.00000
  O10 O 0.48613 0.38946 0.34189 1.00000
  O11 O 0.75494 0.96132 0.95900 1.00000
  O12 O 0.09206 0.48517 0.32016 1.00000
  O13 O 0.11402 0.05417 0.33596 1.00000
  O14 O 0.27249 0.27004 0.74435 1.00000
  O15 O 0.74009 0.41716 0.95888 1.00000
  O16 O 0.30895 0.86803 0.72551 1.00000

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