Li2U3(PO5)4

Alexandria ALEX

Alex-ID: agm005278073 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2U3(PO5)4

Alex-ID

agm005278073

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

426.81

Å³

Cell a

5.4276

Cell b

6.8074

Cell c

12.6972

α angle

95.27

β angle

99.11

γ angle

111.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2U3(PO5)4

2.00 · 6.9%

3.00 · 10.3%

4.00 · 13.8%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.0825

eV/atom

Corrected total energy

-247.8894

Raw total energy

-233.8436

Electronic Structure

Indirect band gap

2.1416

Direct band gap

2.2066

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D20_2_spg2

Decomposition

Li2U3(PO5)4

Computed at

2022-12-13 03:51:33.385254

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: agm005278073).

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 agm005278073
data_agm005278073
_cell_length_a     5.42762
_cell_length_b     6.80742
_cell_length_c     12.69717
_cell_angle_alpha  95.26977
_cell_angle_beta   99.10806
_cell_angle_gamma  110.99759
_cell_volume       426.80741
_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 0.38791 0.93205 0.18891 1.00000
  Li2 Li 0.61209 0.06795 0.81109 1.00000
  U1 U 0.88163 0.84125 0.63127 1.00000
  U2 U 0.11837 0.15875 0.36873 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  P1 P 0.99235 0.32866 0.64293 1.00000
  P2 P 0.47938 0.57616 0.81539 1.00000
  P3 P 0.52062 0.42384 0.18461 1.00000
  P4 P 0.00765 0.67134 0.35707 1.00000
  O1 O 0.32635 0.22028 0.21476 1.00000
  O2 O 0.98951 0.19106 0.53893 1.00000
  O3 O 0.92932 0.22117 0.95154 1.00000
  O4 O 0.77695 0.04868 0.28712 1.00000
  O5 O 0.71124 0.38185 0.11716 1.00000
  O6 O 0.45499 0.25392 0.44674 1.00000
  O7 O 0.36907 0.55425 0.13186 1.00000
  O8 O 0.63093 0.44575 0.86814 1.00000
  O9 O 0.07068 0.77883 0.04846 1.00000
  O10 O 0.10472 0.49053 0.37079 1.00000
  O11 O 0.83983 0.16668 0.70902 1.00000
  O12 O 0.67365 0.77972 0.78524 1.00000
  O13 O 0.28876 0.61815 0.88284 1.00000
  O14 O 0.89528 0.50947 0.62921 1.00000
  O15 O 0.30613 0.42930 0.70196 1.00000
  O16 O 0.01049 0.80894 0.46107 1.00000
  O17 O 0.69387 0.57070 0.29804 1.00000
  O18 O 0.22305 0.95132 0.71288 1.00000
  O19 O 0.54501 0.74608 0.55326 1.00000
  O20 O 0.16017 0.83332 0.29098 1.00000

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