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Li3Sc3MoO8

Alexandria ALEX

Alex-ID: agm004683069 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Sc3MoO8
Alex-ID
agm004683069
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.51
ų
Cell a
6.2495
Å
Cell b
6.2983
Å
Cell c
6.0948
Å
α angle
120.30
°
β angle
90.00
°
γ angle
119.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sc3MoO8
Li
3.00 · 20.0%
Sc
3.00 · 20.0%
Mo
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-3.0371
eV/atom
Corrected total energy
-120.7889
eV
Raw total energy
-111.6396
eV

Electronic Structure

Indirect band gap
1.4756
eV
Direct band gap
1.6253
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

LiScO2 MoO2

Computed at

2022-07-02 19:30:29.285187

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: agm004683069).

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 agm004683069
data_agm004683069
_cell_length_a     6.24952
_cell_length_b     6.29831
_cell_length_c     6.09484
_cell_angle_alpha  120.30226
_cell_angle_beta   90.00000
_cell_angle_gamma  119.74408
_cell_volume       169.51285
_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 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  O1 O 0.26117 0.52235 0.27539 1.00000
  O2 O 0.73883 0.47765 0.72461 1.00000
  O3 O 0.76224 0.52447 0.27684 1.00000
  O4 O 0.23776 0.47553 0.72316 1.00000
  O5 O 0.76836 0.01590 0.27954 1.00000
  O6 O 0.23164 0.98410 0.72046 1.00000
  O7 O 0.24754 0.01590 0.27954 1.00000
  O8 O 0.75246 0.98410 0.72046 1.00000
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