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LiSm4(Mo2O7)2

Alexandria ALEX

Alex-ID: agm005247914 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
LiSm4(Mo2O7)2
Alex-ID
agm005247914
Elements
4
Sites
23
Space group
R3 (#146)
Crystal system
trigonal
Volume
302.55
ų
Cell a
7.4895
Å
Cell b
7.4895
Å
Cell c
7.4895
Å
α angle
60.82
°
β angle
60.82
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm4(Mo2O7)2
Li
1.00 · 4.3%
Sm
4.00 · 17.4%
Mo
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-2.8560
eV/atom
Corrected total energy
-199.2350
eV
Raw total energy
-175.2790
eV

Electronic Structure

Indirect band gap
1.5496
eV
Direct band gap
1.6010
eV
DOS at Fermi level
0.0000
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB4C4D14_1_spg216

Decomposition

Li3MoO4 Sm3MoO6 MoO2

Computed at

2023-05-09 09:05:06.867345

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: agm005247914).

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 agm005247914
data_agm005247914
_cell_length_a     7.48948
_cell_length_b     7.48948
_cell_length_c     7.48948
_cell_angle_alpha  60.81914
_cell_angle_beta   60.81914
_cell_angle_gamma  60.81914
_cell_volume       302.54513
_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 0.87413 0.87413 0.87413 1.00000
  Sm1 Sm 0.51290 0.99923 0.49233 1.00000
  Sm2 Sm 0.50102 0.50102 0.50102 1.00000
  Sm3 Sm 0.49233 0.51290 0.99923 1.00000
  Sm4 Sm 0.99923 0.49233 0.51290 1.00000
  Mo1 Mo 0.00535 0.00535 0.00535 1.00000
  Mo2 Mo 0.00819 0.00228 0.48653 1.00000
  Mo3 Mo 0.48653 0.00819 0.00228 1.00000
  Mo4 Mo 0.00228 0.48653 0.00819 1.00000
  O1 O 0.33097 0.90732 0.33777 1.00000
  O2 O 0.90732 0.33777 0.33097 1.00000
  O3 O 0.08486 0.66797 0.67852 1.00000
  O4 O 0.33777 0.33097 0.90732 1.00000
  O5 O 0.62590 0.62590 0.62590 1.00000
  O6 O 0.09559 0.66093 0.07344 1.00000
  O7 O 0.91663 0.90037 0.34798 1.00000
  O8 O 0.66093 0.07344 0.09559 1.00000
  O9 O 0.66797 0.67852 0.08486 1.00000
  O10 O 0.90037 0.34798 0.91663 1.00000
  O11 O 0.37516 0.37516 0.37516 1.00000
  O12 O 0.67852 0.08486 0.66797 1.00000
  O13 O 0.07344 0.09559 0.66093 1.00000
  O14 O 0.34798 0.91663 0.90037 1.00000
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