Navigation

HEAS Data Platform · Materials Science Database

LiCa3Mo3O8

Alexandria ALEX

Alex-ID: agm004683095 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiCa3Mo3O8
Alex-ID
agm004683095
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.10
ų
Cell a
6.4848
Å
Cell b
6.4836
Å
Cell c
6.4681
Å
α angle
120.06
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa3Mo3O8
Li
1.00 · 6.7%
Ca
3.00 · 20.0%
Mo
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-2.4399
eV/atom
Corrected total energy
-116.6774
eV
Raw total energy
-100.4660
eV

Electronic Structure

Indirect band gap
1.0874
eV
Direct band gap
1.3660
eV
DOS at Fermi level
-0.0058
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Ca2MoO4 Li2MoO3 CaMoO3 Mo

Computed at

2023-02-08 19:12:42.437009

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: agm004683095).

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 agm004683095
data_agm004683095
_cell_length_a     6.48479
_cell_length_b     6.48361
_cell_length_c     6.46811
_cell_angle_alpha  120.06240
_cell_angle_beta   89.99982
_cell_angle_gamma  120.00625
_cell_volume       192.09895
_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 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25825 0.51650 0.27473 1.00000
  O2 O 0.74175 0.48350 0.72527 1.00000
  O3 O 0.76177 0.52355 0.28226 1.00000
  O4 O 0.23823 0.47645 0.71774 1.00000
  O5 O 0.76166 0.02054 0.28215 1.00000
  O6 O 0.23834 0.97946 0.71785 1.00000
  O7 O 0.25888 0.02054 0.28215 1.00000
  O8 O 0.74112 0.97946 0.71785 1.00000
Get direct link