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LiPm2MoO5

Alexandria ALEX

Alex-ID: agm005145544 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiPm2MoO5
Alex-ID
agm005145544
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
269.95
ų
Cell a
5.7760
Å
Cell b
6.8364
Å
Cell c
6.8364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2MoO5
Li
2.00 · 11.1%
Pm
4.00 · 22.2%
Mo
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3633
eV/atom
Formation energy
-2.6978
eV/atom
Corrected total energy
-142.6354
eV
Raw total energy
-128.5505
eV

Electronic Structure

Indirect band gap
1.4681
eV
Direct band gap
1.7709
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.9797
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Li5MoO5 Pm3MoO6 Mo

Computed at

2023-01-09 14:36:54.927122

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: agm005145544).

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 agm005145544
data_agm005145544
_cell_length_a     5.77599
_cell_length_b     6.83641
_cell_length_c     6.83641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.94936
_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 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.67755 0.17755 1.00000
  Pm2 Pm 0.50000 0.17755 0.32245 1.00000
  Pm3 Pm 0.50000 0.82245 0.67755 1.00000
  Pm4 Pm 0.50000 0.32245 0.82245 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24874 0.13821 0.63821 1.00000
  O4 O 0.24874 0.86179 0.36179 1.00000
  O5 O 0.24874 0.36179 0.13821 1.00000
  O6 O 0.24874 0.63821 0.86179 1.00000
  O7 O 0.75126 0.13821 0.63821 1.00000
  O8 O 0.75126 0.63821 0.86179 1.00000
  O9 O 0.75126 0.86179 0.36179 1.00000
  O10 O 0.75126 0.36179 0.13821 1.00000
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