Li3Bi(PO4)2

Alexandria ALEX

Alex-ID: agm005238071 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Li3Bi(PO4)2

Alex-ID

agm005238071

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

344.02

Å³

Cell a

5.3462

Cell b

6.8709

Cell c

9.4356

α angle

83.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Bi(PO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0973

eV/atom

Formation energy

-2.5110

eV/atom

Corrected total energy

-190.5225

Raw total energy

-179.2859

Electronic Structure

Indirect band gap

4.0018

Direct band gap

4.1140

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D8_116_spg11

Decomposition

BiPO4 Li3PO4

Computed at

2023-05-11 09:09:03.410117

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: agm005238071).

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 agm005238071
data_agm005238071
_cell_length_a     5.34620
_cell_length_b     6.87091
_cell_length_c     9.43564
_cell_angle_alpha  82.99604
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.01515
_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 0.75000 0.70524 0.06114 1.00000
  Li2 Li 0.25000 0.45868 0.21357 1.00000
  Li3 Li 0.75000 0.27431 0.46043 1.00000
  Li4 Li 0.25000 0.72569 0.53957 1.00000
  Li5 Li 0.75000 0.54132 0.78643 1.00000
  Li6 Li 0.25000 0.29476 0.93886 1.00000
  Bi1 Bi 0.25000 0.01132 0.23506 1.00000
  Bi2 Bi 0.75000 0.98868 0.76494 1.00000
  P1 P 0.75000 0.21628 0.05007 1.00000
  P2 P 0.75000 0.73604 0.44553 1.00000
  P3 P 0.25000 0.26396 0.55447 1.00000
  P4 P 0.25000 0.78372 0.94993 1.00000
  O1 O 0.75000 0.98986 0.08617 1.00000
  O2 O 0.25000 0.72593 0.11710 1.00000
  O3 O 0.99152 0.30325 0.10853 1.00000
  O4 O 0.50848 0.30325 0.10853 1.00000
  O5 O 0.99208 0.85545 0.39862 1.00000
  O6 O 0.50792 0.85545 0.39862 1.00000
  O7 O 0.75000 0.54063 0.38633 1.00000
  O8 O 0.25000 0.27869 0.38758 1.00000
  O9 O 0.75000 0.72131 0.61242 1.00000
  O10 O 0.25000 0.45937 0.61367 1.00000
  O11 O 0.49208 0.14455 0.60138 1.00000
  O12 O 0.00792 0.14455 0.60138 1.00000
  O13 O 0.49152 0.69675 0.89147 1.00000
  O14 O 0.00848 0.69675 0.89147 1.00000
  O15 O 0.75000 0.27407 0.88290 1.00000
  O16 O 0.25000 0.01014 0.91383 1.00000

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