Li2Cr(PO3)5
Alexandria ALEXAlex-ID: agm006231069 · Space group: P2_1/m (#11)
Basic Information
Formula
Li2Cr(PO3)5
Alex-ID
agm006231069
Elements
4
Sites
46
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
669.11
ų
Cell a
13.1977
Å
Cell b
5.2272
Å
Cell c
9.7340
Å
α angle
85.15
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Cr(PO3)5
Li
4.00 · 8.7%
Cr
2.00 · 4.3%
P
10.00 · 21.7%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0234
eV/atom
Formation energy
-2.6308
eV/atom
Corrected total energy
-350.7638
eV
Raw total energy
-325.6691
eV
Electronic Structure
Indirect band gap
3.5316
eV
Direct band gap
3.5316
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0125
μB
Additional Information
Prototype ID
AB2C5D15_28_spg11
Decomposition
LiPO3 Cr(PO3)3
Computed at
2023-11-01 06:56:04
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: agm006231069).
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 agm006231069
data_agm006231069
_cell_length_a 13.19773
_cell_length_b 5.22717
_cell_length_c 9.73399
_cell_angle_alpha 85.14593
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 669.10769
_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 0.62294 0.02748 0.03619 1.00000
Li2 Li 0.12294 0.97252 0.96381 1.00000
Li3 Li 0.37706 0.97252 0.96381 1.00000
Li4 Li 0.87706 0.02748 0.03619 1.00000
Cr1 Cr 0.00000 0.50000 0.50000 1.00000
Cr2 Cr 0.50000 0.50000 0.50000 1.00000
P1 P 0.63743 0.00078 0.53842 1.00000
P2 P 0.43260 0.29970 0.20677 1.00000
P3 P 0.06740 0.29970 0.20677 1.00000
P4 P 0.93260 0.70030 0.79323 1.00000
P5 P 0.56740 0.70030 0.79323 1.00000
P6 P 0.36257 0.99922 0.46158 1.00000
P7 P 0.75000 0.52353 0.95487 1.00000
P8 P 0.25000 0.47647 0.04513 1.00000
P9 P 0.86257 0.00078 0.53842 1.00000
P10 P 0.13743 0.99922 0.46158 1.00000
O1 O 0.52015 0.82710 0.90949 1.00000
O2 O 0.65538 0.50474 0.84844 1.00000
O3 O 0.36963 0.07972 0.29922 1.00000
O4 O 0.42630 0.16994 0.54428 1.00000
O5 O 0.49892 0.44613 0.29837 1.00000
O6 O 0.34462 0.49526 0.15156 1.00000
O7 O 0.25000 0.72491 0.95645 1.00000
O8 O 0.87270 0.28756 0.51538 1.00000
O9 O 0.02015 0.17290 0.09051 1.00000
O10 O 0.00108 0.44613 0.29837 1.00000
O11 O 0.75000 0.27509 0.04355 1.00000
O12 O 0.84462 0.50474 0.84844 1.00000
O13 O 0.57370 0.83006 0.45572 1.00000
O14 O 0.15538 0.49526 0.15156 1.00000
O15 O 0.25000 0.07626 0.49843 1.00000
O16 O 0.99892 0.55387 0.70163 1.00000
O17 O 0.75000 0.77875 0.01461 1.00000
O18 O 0.92630 0.83006 0.45572 1.00000
O19 O 0.07370 0.16994 0.54428 1.00000
O20 O 0.25000 0.22125 0.98539 1.00000
O21 O 0.63037 0.92028 0.70078 1.00000
O22 O 0.47985 0.17290 0.09051 1.00000
O23 O 0.37270 0.71244 0.48462 1.00000
O24 O 0.13037 0.07972 0.29922 1.00000
O25 O 0.75000 0.92374 0.50157 1.00000
O26 O 0.12730 0.71244 0.48462 1.00000
O27 O 0.50108 0.55387 0.70163 1.00000
O28 O 0.86963 0.92028 0.70078 1.00000
O29 O 0.97985 0.82710 0.90949 1.00000
O30 O 0.62730 0.28756 0.51538 1.00000
