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Li4Cr(PO4)2

Alexandria ALEX

Alex-ID: agm005236902 · Space group: P-1 (#2)

Basic Information

Formula
Li4Cr(PO4)2
Alex-ID
agm005236902
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.84
ų
Cell a
4.9719
Å
Cell b
5.5638
Å
Cell c
6.1091
Å
α angle
101.41
°
β angle
95.18
°
γ angle
97.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cr(PO4)2
Li
4.00 · 26.7%
Cr
1.00 · 6.7%
P
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-2.6252
eV/atom
Corrected total energy
-107.1420
eV
Raw total energy
-99.5107
eV

Electronic Structure

Indirect band gap
3.6021
eV
Direct band gap
3.6497
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C4D8_129_spg2

Decomposition

Cr3(PO4)2 Li3PO4

Computed at

2023-05-06 22:51:15.642856

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: agm005236902).

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…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005236902
data_agm005236902
_cell_length_a     4.97189
_cell_length_b     5.56381
_cell_length_c     6.10914
_cell_angle_alpha  101.41451
_cell_angle_beta   95.17616
_cell_angle_gamma  97.97528
_cell_volume       162.84033
_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 0.13004 0.30541 0.56550 1.00000
  Li2 Li 0.42196 0.65688 0.17006 1.00000
  Li3 Li 0.57804 0.34312 0.82994 1.00000
  Li4 Li 0.86996 0.69459 0.43450 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  P1 P 0.39914 0.79165 0.69973 1.00000
  P2 P 0.60086 0.20835 0.30027 1.00000
  O1 O 0.31130 0.60121 0.84649 1.00000
  O2 O 0.27073 0.67397 0.45612 1.00000
  O3 O 0.28331 0.14549 0.28192 1.00000
  O4 O 0.28586 0.04102 0.78271 1.00000
  O5 O 0.71414 0.95898 0.21729 1.00000
  O6 O 0.71669 0.85451 0.71808 1.00000
  O7 O 0.72927 0.32603 0.54388 1.00000
  O8 O 0.68869 0.39879 0.15351 1.00000
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