LiCrP2O7
Alexandria ALEXAlex-ID: agm005236900 · Space group: C2/m (#12)
Basic Information
Formula
LiCrP2O7
Alex-ID
agm005236900
Elements
4
Sites
44
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
605.29
ų
Cell a
7.9718
Å
Cell b
7.9718
Å
Cell c
10.4593
Å
α angle
88.06
°
β angle
88.06
°
γ angle
114.16
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiCrP2O7
Li
4.00 · 9.1%
Cr
4.00 · 9.1%
P
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.1970
eV/atom
Formation energy
-2.4723
eV/atom
Corrected total energy
-337.0373
eV
Raw total energy
-309.3212
eV
Electronic Structure
Indirect band gap
0.7759
eV
Direct band gap
0.7759
eV
DOS at Fermi level
-0.3405
Total magnetisation
11.9265
μB
Additional Information
Prototype ID
ABC2D7_144_spg15
Decomposition
LiCrP2O7
Computed at
2023-03-27 09:39:22.729862
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: agm005236900).
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 agm005236900
data_agm005236900
_cell_length_a 7.97182
_cell_length_b 7.97182
_cell_length_c 10.45932
_cell_angle_alpha 88.06195
_cell_angle_beta 88.06197
_cell_angle_gamma 114.16005
_cell_volume 605.29052
_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 0.27703 0.72297 0.50003 1.00000
Li2 Li 0.72297 0.27703 0.49997 1.00000
Li3 Li 0.27703 0.72297 0.99997 1.00000
Li4 Li 0.72297 0.27703 0.00003 1.00000
Cr1 Cr 0.32990 0.32986 0.08939 1.00000
Cr2 Cr 0.32986 0.32990 0.58939 1.00000
Cr3 Cr 0.67014 0.67010 0.41061 1.00000
Cr4 Cr 0.67010 0.67014 0.91061 1.00000
P1 P 0.32656 0.11202 0.35641 1.00000
P2 P 0.88798 0.67344 0.14359 1.00000
P3 P 0.32661 0.11202 0.85638 1.00000
P4 P 0.67339 0.88798 0.14362 1.00000
P5 P 0.11202 0.32656 0.85641 1.00000
P6 P 0.11202 0.32660 0.35638 1.00000
P7 P 0.67344 0.88798 0.64359 1.00000
P8 P 0.88798 0.67340 0.64362 1.00000
O1 O 0.08104 0.70030 0.11907 1.00000
O2 O 0.91896 0.29970 0.88093 1.00000
O3 O 0.87058 0.87055 0.61873 1.00000
O4 O 0.75096 0.54677 0.04520 1.00000
O5 O 0.19493 0.39393 0.21916 1.00000
O6 O 0.60613 0.80517 0.78083 1.00000
O7 O 0.24904 0.45323 0.95480 1.00000
O8 O 0.60607 0.80507 0.28084 1.00000
O9 O 0.80507 0.60607 0.78084 1.00000
O10 O 0.08106 0.70025 0.61918 1.00000
O11 O 0.29976 0.91894 0.88082 1.00000
O12 O 0.12945 0.12942 0.88127 1.00000
O13 O 0.87055 0.87058 0.11873 1.00000
O14 O 0.39387 0.19483 0.21917 1.00000
O15 O 0.75103 0.54675 0.54518 1.00000
O16 O 0.54675 0.75103 0.04518 1.00000
O17 O 0.19483 0.39387 0.71917 1.00000
O18 O 0.39393 0.19493 0.71916 1.00000
O19 O 0.45325 0.24897 0.95482 1.00000
O20 O 0.70031 0.08104 0.61907 1.00000
O21 O 0.24897 0.45325 0.45482 1.00000
O22 O 0.54677 0.75096 0.54520 1.00000
O23 O 0.12942 0.12945 0.38127 1.00000
O24 O 0.45323 0.24904 0.45480 1.00000
O25 O 0.29969 0.91896 0.38093 1.00000
O26 O 0.70024 0.08106 0.11918 1.00000
O27 O 0.80517 0.60613 0.28083 1.00000
O28 O 0.91894 0.29975 0.38082 1.00000
