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Li2MoAs2O7

Alexandria ALEX

Alex-ID: agm004589548 · Space group: R32 (#155)

Basic Information

Formula
Li2MoAs2O7
Alex-ID
agm004589548
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
184.80
ų
Cell a
5.2246
Å
Cell b
5.2246
Å
Cell c
8.3793
Å
α angle
71.83
°
β angle
71.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MoAs2O7
Li
2.00 · 16.7%
Mo
1.00 · 8.3%
As
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2466
eV/atom
Formation energy
-1.8045
eV/atom
Corrected total energy
-80.3191
eV
Raw total energy
-71.8721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2592
eV
DOS at Fermi level
1.1032
Total magnetisation
2.0560
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

LiAsO3 Li3AsO4 MoO2 As2O3

Computed at

2022-06-25 13:25:25.554259

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: agm004589548).

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 agm004589548
data_agm004589548
_cell_length_a     5.22459
_cell_length_b     5.22459
_cell_length_c     8.37932
_cell_angle_alpha  71.83498
_cell_angle_beta   71.83498
_cell_angle_gamma  60.00000
_cell_volume       184.80200
_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 0.76825 0.76825 0.69525 1.00000
  Li2 Li 0.23175 0.23175 0.30475 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  As1 As 0.92047 0.92047 0.23859 1.00000
  As2 As 0.07953 0.07953 0.76141 1.00000
  O1 O 0.21884 0.86109 0.32357 1.00000
  O2 O 0.59650 0.21884 0.32357 1.00000
  O3 O 0.86109 0.59650 0.32357 1.00000
  O4 O 0.40350 0.13891 0.67643 1.00000
  O5 O 0.78116 0.40350 0.67643 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.13891 0.78116 0.67643 1.00000
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