Li3MoP2O9

Alexandria ALEX

Alex-ID: agm003239199 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li3MoP2O9

Alex-ID

agm003239199

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

371.72

Å³

Cell a

7.1652

Cell b

7.2023

Cell c

7.9919

α angle

88.61

β angle

115.53

γ angle

92.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3MoP2O9

6.00 · 20.0%

2.00 · 6.7%

4.00 · 13.3%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0527

eV/atom

Formation energy

-2.5415

eV/atom

Corrected total energy

-220.2776

Raw total energy

-200.5744

Electronic Structure

Indirect band gap

1.4279

Direct band gap

1.5897

DOS at Fermi level

-0.0002

Total magnetisation

1.9865

μB

Additional Information

Prototype ID

AB2C3D9_16_spg1

Decomposition

MoPO5 Li3PO4

Computed at

2021-12-23 21:29:28.917153

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: agm003239199).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239199
data_agm003239199
_cell_length_a     7.16517
_cell_length_b     7.20228
_cell_length_c     7.99188
_cell_angle_alpha  88.60932
_cell_angle_beta   115.53140
_cell_angle_gamma  92.74053
_cell_volume       371.72340
_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 0.94228 0.75093 0.81845 1.00000
  Li2 Li 0.99838 0.49670 0.50845 1.00000
  Li3 Li 0.44963 0.34322 0.75354 1.00000
  Li4 Li 0.54962 0.65667 0.24852 1.00000
  Li5 Li 0.16157 0.26037 0.17955 1.00000
  Li6 Li 0.76722 0.00338 0.99809 1.00000
  Mo1 Mo 0.49186 0.00203 0.49478 1.00000
  Mo2 Mo 0.99783 0.99456 0.50527 1.00000
  P1 P 0.87562 0.29650 0.75167 1.00000
  P2 P 0.61862 0.24333 0.19668 1.00000
  P3 P 0.10499 0.70301 0.24461 1.00000
  P4 P 0.38412 0.75518 0.80599 1.00000
  O1 O 0.23682 0.10424 0.47169 1.00000
  O2 O 0.98760 0.22832 0.62892 1.00000
  O3 O 0.11432 0.49494 0.24813 1.00000
  O4 O 0.69286 0.42700 0.29757 1.00000
  O5 O 0.95717 0.19656 0.93681 1.00000
  O6 O 0.34142 0.78317 0.33575 1.00000
  O7 O 0.49081 0.75384 0.01362 1.00000
  O8 O 0.17722 0.87407 0.74089 1.00000
  O9 O 0.80870 0.10453 0.26525 1.00000
  O10 O 0.53102 0.87786 0.73804 1.00000
  O11 O 0.53203 0.23881 0.98883 1.00000
  O12 O 0.63660 0.23201 0.64548 1.00000
  O13 O 0.31733 0.57244 0.70240 1.00000
  O14 O 0.98540 0.80411 0.06366 1.00000
  O15 O 0.89521 0.50529 0.74245 1.00000
  O16 O 0.45443 0.14461 0.26056 1.00000
  O17 O 0.00834 0.75690 0.38373 1.00000
  O18 O 0.74917 0.89541 0.53061 1.00000

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