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LiMo(PO4)2

Alexandria ALEX

Alex-ID: agm003209792 · Space group: P1 (#1)

Basic Information

Formula
LiMo(PO4)2
Alex-ID
agm003209792
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.43
ų
Cell a
4.9187
Å
Cell b
5.0953
Å
Cell c
8.2661
Å
α angle
96.00
°
β angle
90.88
°
γ angle
118.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMo(PO4)2
Li
1.00 · 8.3%
Mo
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-2.4817
eV/atom
Corrected total energy
-93.0111
eV
Raw total energy
-83.8618
eV

Electronic Structure

Indirect band gap
1.3265
eV
Direct band gap
1.3439
eV
DOS at Fermi level
-0.0006
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_7_spg1

Decomposition

LiMo(PO4)2

Computed at

2021-12-04 07:23:13.403838

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: agm003209792).

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 agm003209792
data_agm003209792
_cell_length_a     4.91868
_cell_length_b     5.09530
_cell_length_c     8.26609
_cell_angle_alpha  95.99640
_cell_angle_beta   90.87616
_cell_angle_gamma  118.57473
_cell_volume       180.43057
_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 0.59711 0.70592 0.58239 1.00000
  Mo1 Mo 0.97649 0.99218 0.00821 1.00000
  P1 P 0.30923 0.69520 0.21632 1.00000
  P2 P 0.64324 0.29679 0.79612 1.00000
  O1 O 0.58507 0.78799 0.09737 1.00000
  O2 O 0.35947 0.19792 0.90982 1.00000
  O3 O 0.18236 0.91959 0.19568 1.00000
  O4 O 0.05548 0.37804 0.13904 1.00000
  O5 O 0.54560 0.32111 0.62909 1.00000
  O6 O 0.75163 0.05397 0.80390 1.00000
  O7 O 0.90529 0.60225 0.88285 1.00000
  O8 O 0.42213 0.71576 0.38662 1.00000
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