Li3Cr(PO4)2

Alexandria ALEX

Alex-ID: agm005249165 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Li3Cr(PO4)2

Alex-ID

agm005249165

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

283.41

Å³

Cell a

5.1536

Cell b

5.1536

Cell c

13.2120

α angle

82.93

β angle

82.93

γ angle

54.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Cr(PO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0305

eV/atom

Formation energy

-2.6584

eV/atom

Corrected total energy

-206.1355

Raw total energy

-190.8729

Electronic Structure

Indirect band gap

2.5615

Direct band gap

2.6569

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

AB2C3D8_24_spg15

Decomposition

Li3Cr2(PO4)3 Li3PO4

Computed at

2023-05-11 09:00:32.385946

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: agm005249165).

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 agm005249165
data_agm005249165
_cell_length_a     5.15365
_cell_length_b     5.15365
_cell_length_c     13.21201
_cell_angle_alpha  82.93233
_cell_angle_beta   82.93233
_cell_angle_gamma  54.63601
_cell_volume       283.40866
_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 0.70310 0.63129 0.34851 1.00000
  Li2 Li 0.94496 0.05504 0.75000 1.00000
  Li3 Li 0.05504 0.94496 0.25000 1.00000
  Li4 Li 0.63129 0.70310 0.84851 1.00000
  Li5 Li 0.36871 0.29690 0.15149 1.00000
  Li6 Li 0.29690 0.36871 0.65149 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  P1 P 0.63794 0.68174 0.61271 1.00000
  P2 P 0.36206 0.31826 0.38729 1.00000
  P3 P 0.68174 0.63794 0.11271 1.00000
  P4 P 0.31826 0.36206 0.88729 1.00000
  O1 O 0.81470 0.50400 0.71052 1.00000
  O2 O 0.17488 0.73033 0.87023 1.00000
  O3 O 0.82512 0.26967 0.12977 1.00000
  O4 O 0.45294 0.77555 0.02618 1.00000
  O5 O 0.26967 0.82512 0.62977 1.00000
  O6 O 0.77555 0.45294 0.52618 1.00000
  O7 O 0.73033 0.17488 0.37023 1.00000
  O8 O 0.33348 0.03207 0.41525 1.00000
  O9 O 0.50400 0.81470 0.21052 1.00000
  O10 O 0.03207 0.33348 0.91525 1.00000
  O11 O 0.96793 0.66652 0.08475 1.00000
  O12 O 0.18530 0.49600 0.28948 1.00000
  O13 O 0.66652 0.96793 0.58475 1.00000
  O14 O 0.49600 0.18530 0.78948 1.00000
  O15 O 0.22445 0.54706 0.47382 1.00000
  O16 O 0.54706 0.22445 0.97382 1.00000

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