Li3Mo3(PO4)4

Alexandria ALEX

Alex-ID: agm006232131 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li3Mo3(PO4)4

Alex-ID

agm006232131

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,019.40

Å³

Cell a

8.4728

Cell b

9.2246

Cell c

13.0805

α angle

94.34

β angle

90.35

γ angle

90.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Mo3(PO4)4

9.00 · 11.5%

12.00 · 15.4%

48.00 · 61.5%

Energy & Stability

Energy above hull

0.0348

eV/atom

Formation energy

-2.5427

eV/atom

Corrected total energy

-615.9502

Raw total energy

-550.4613

Electronic Structure

Indirect band gap

2.5215

Direct band gap

2.5224

DOS at Fermi level

0.0000

Total magnetisation

27.0000

μB

Additional Information

Prototype ID

A3B3C4D16_1_spg1

Decomposition

Li3Mo2(PO4)3 MoPO4

Computed at

2024-11-04 10:29:12

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: agm006232131).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006232131
data_agm006232131
_cell_length_a     8.47280
_cell_length_b     9.22461
_cell_length_c     13.08051
_cell_angle_alpha  94.33823
_cell_angle_beta   90.35284
_cell_angle_gamma  90.12873
_cell_volume       1019.39771
_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 0.14076 0.22219 0.83581 1.00000
  Li2 Li 0.85894 0.11092 0.49726 1.00000
  Li3 Li 0.36141 0.74695 0.83746 1.00000
  Li4 Li 0.37329 0.40733 0.51067 1.00000
  Li5 Li 0.35638 0.05274 0.16778 1.00000
  Li6 Li 0.62762 0.91995 0.82165 1.00000
  Li7 Li 0.63455 0.59123 0.50103 1.00000
  Li8 Li 0.13175 0.57745 0.16705 1.00000
  Li9 Li 0.87495 0.76319 0.16206 1.00000
  Mo1 Mo 0.48882 0.33199 0.83522 1.00000
  Mo2 Mo 0.50985 0.00460 0.49798 1.00000
  Mo3 Mo 0.86681 0.43751 0.83789 1.00000
  Mo4 Mo 0.00091 0.83818 0.83102 1.00000
  Mo5 Mo 0.00136 0.49594 0.50416 1.00000
  Mo6 Mo 0.00991 0.16223 0.16816 1.00000
  Mo7 Mo 0.63394 0.27104 0.16644 1.00000
  Mo8 Mo 0.13453 0.89619 0.49726 1.00000
  Mo9 Mo 0.49703 0.67289 0.16489 1.00000
  P1 P 0.19191 0.85254 0.05472 1.00000
  P2 P 0.70093 0.97294 0.27350 1.00000
  P3 P 0.29593 0.35612 0.05746 1.00000
  P4 P 0.31565 0.67805 0.38787 1.00000
  P5 P 0.81476 0.48766 0.27995 1.00000
  P6 P 0.79842 0.81071 0.60833 1.00000
  P7 P 0.20179 0.19611 0.39350 1.00000
  P8 P 0.20139 0.52371 0.72478 1.00000
  P9 P 0.69722 0.31266 0.61092 1.00000
  P10 P 0.79622 0.13566 0.93999 1.00000
  P11 P 0.68516 0.65583 0.94532 1.00000
  P12 P 0.30386 0.02204 0.72357 1.00000
  O1 O 0.08218 0.10403 0.45291 1.00000
  O2 O 0.36249 0.84035 0.10069 1.00000
  O3 O 0.07590 0.75140 0.10116 1.00000
  O4 O 0.69733 0.68809 0.06173 1.00000
  O5 O 0.64986 0.81207 0.25968 1.00000
  O6 O 0.35439 0.51433 0.07713 1.00000
  O7 O 0.34953 0.84815 0.41315 1.00000
  O8 O 0.30347 0.98971 0.60092 1.00000
  O9 O 0.92874 0.58542 0.23166 1.00000
  O10 O 0.13149 0.00728 0.76174 1.00000
  O11 O 0.62689 0.16013 0.90242 1.00000
  O12 O 0.91834 0.22929 0.88583 1.00000
  O13 O 0.29700 0.31196 0.94076 1.00000
  O14 O 0.34564 0.18555 0.74273 1.00000
  O15 O 0.65201 0.48456 0.92310 1.00000
  O16 O 0.65568 0.14934 0.58990 1.00000
  O17 O 0.69815 0.34233 0.73376 1.00000
  O18 O 0.09055 0.41779 0.77907 1.00000
  O19 O 0.69673 0.02738 0.38883 1.00000
  O20 O 0.87016 0.98780 0.23079 1.00000
  O21 O 0.36834 0.51136 0.77149 1.00000
  O22 O 0.85833 0.66144 0.89439 1.00000
  O23 O 0.37092 0.18019 0.43704 1.00000
  O24 O 0.86932 0.32786 0.57237 1.00000
  O25 O 0.57078 0.74746 0.89215 1.00000
  O26 O 0.19552 0.82250 0.93579 1.00000
  O27 O 0.58092 0.41490 0.56764 1.00000
  O28 O 0.19880 0.48009 0.60819 1.00000
  O29 O 0.58280 0.06319 0.21140 1.00000
  O30 O 0.19742 0.14405 0.27791 1.00000
  O31 O 0.14537 0.68272 0.74397 1.00000
  O32 O 0.15148 0.35671 0.40954 1.00000
  O33 O 0.15097 0.01727 0.07814 1.00000
  O34 O 0.84185 0.97538 0.92310 1.00000
  O35 O 0.85321 0.65130 0.58860 1.00000
  O36 O 0.84906 0.31849 0.25167 1.00000
  O37 O 0.80298 0.85456 0.72467 1.00000
  O38 O 0.42002 0.92058 0.76762 1.00000
  O39 O 0.80346 0.51233 0.39682 1.00000
  O40 O 0.42972 0.58231 0.43823 1.00000
  O41 O 0.80578 0.18201 0.05982 1.00000
  O42 O 0.40551 0.25018 0.11267 1.00000
  O43 O 0.14263 0.67212 0.43923 1.00000
  O44 O 0.63140 0.82352 0.56151 1.00000
  O45 O 0.12804 0.34447 0.10233 1.00000
  O46 O 0.64136 0.49457 0.22810 1.00000
  O47 O 0.90884 0.91548 0.55269 1.00000
  O48 O 0.30258 0.64948 0.27127 1.00000

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