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LiCrP2O7

Alexandria ALEX

Alex-ID: agm005222055 · Space group: C2 (#5)

Basic Information

Formula
LiCrP2O7
Alex-ID
agm005222055
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
118.02
ų
Cell a
5.2445
Å
Cell b
5.2445
Å
Cell c
4.5196
Å
α angle
81.63
°
β angle
81.63
°
γ angle
102.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrP2O7
Li
1.00 · 9.1%
Cr
1.00 · 9.1%
P
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-2.6511
eV/atom
Corrected total energy
-86.2268
eV
Raw total energy
-79.2977
eV

Electronic Structure

Indirect band gap
2.7894
eV
Direct band gap
2.8602
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9997
μB

Additional Information

Prototype ID

ABC2D7_0_spg5

Decomposition

LiCrP2O7

Computed at

2022-12-12 09:45:41.260863

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: agm005222055).

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 agm005222055
data_agm005222055
_cell_length_a     5.24450
_cell_length_b     5.24450
_cell_length_c     4.51962
_cell_angle_alpha  81.62647
_cell_angle_beta   81.62647
_cell_angle_gamma  102.52371
_cell_volume       118.02178
_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 0.74897 0.25103 0.00000 1.00000
  Cr1 Cr 0.12191 0.87809 0.00000 1.00000
  P1 P 0.66834 0.74723 0.58973 1.00000
  P2 P 0.25277 0.33166 0.41027 1.00000
  O1 O 0.46408 0.87360 0.74319 1.00000
  O2 O 0.81470 0.92812 0.28524 1.00000
  O3 O 0.84908 0.65306 0.80043 1.00000
  O4 O 0.52979 0.47021 0.50000 1.00000
  O5 O 0.07188 0.18530 0.71476 1.00000
  O6 O 0.12640 0.53592 0.25681 1.00000
  O7 O 0.34694 0.15092 0.19957 1.00000
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