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LiCrP2O7

Alexandria ALEX

Alex-ID: agm005248255 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiCrP2O7
Alex-ID
agm005248255
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.40
ų
Cell a
6.3473
Å
Cell b
6.3750
Å
Cell c
6.8496
Å
α angle
85.27
°
β angle
66.85
°
γ angle
82.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrP2O7
Li
2.00 · 9.1%
Cr
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-2.6469
eV/atom
Corrected total energy
-172.3609
eV
Raw total energy
-158.5028
eV

Electronic Structure

Indirect band gap
2.3817
eV
Direct band gap
2.3918
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9917
μB

Additional Information

Prototype ID

ABC2D7_8_spg2

Decomposition

LiCrP2O7

Computed at

2022-12-12 20:09:22.045524

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: agm005248255).

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 agm005248255
data_agm005248255
_cell_length_a     6.34730
_cell_length_b     6.37498
_cell_length_c     6.84965
_cell_angle_alpha  85.27481
_cell_angle_beta   66.85314
_cell_angle_gamma  82.26233
_cell_volume       252.39942
_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 0.70737 0.00249 0.83235 1.00000
  Li2 Li 0.29263 0.99751 0.16765 1.00000
  Cr1 Cr 0.09274 0.64291 0.78309 1.00000
  Cr2 Cr 0.90726 0.35709 0.21691 1.00000
  P1 P 0.34691 0.39387 0.35200 1.00000
  P2 P 0.65309 0.60613 0.64800 1.00000
  P3 P 0.21625 0.13129 0.76537 1.00000
  P4 P 0.78375 0.86871 0.23463 1.00000
  O1 O 0.22370 0.59634 0.47229 1.00000
  O2 O 0.61079 0.94993 0.14064 1.00000
  O3 O 0.38921 0.05007 0.85936 1.00000
  O4 O 0.93551 0.03436 0.24538 1.00000
  O5 O 0.35421 0.20901 0.52707 1.00000
  O6 O 0.21997 0.31313 0.22880 1.00000
  O7 O 0.05128 0.33095 0.88106 1.00000
  O8 O 0.64579 0.79099 0.47293 1.00000
  O9 O 0.77630 0.40366 0.52771 1.00000
  O10 O 0.59758 0.40786 0.20695 1.00000
  O11 O 0.40242 0.59214 0.79305 1.00000
  O12 O 0.94872 0.66905 0.11894 1.00000
  O13 O 0.78003 0.68687 0.77120 1.00000
  O14 O 0.06449 0.96564 0.75462 1.00000
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