LiFePO4
Alexandria ALEXAlex-ID: agm005274331 · Space group: P2_1/c (#14)
Basic Information
Formula
LiFePO4
Alex-ID
agm005274331
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
626.83
ų
Cell a
11.0896
Å
Cell b
5.7183
Å
Cell c
9.8913
Å
α angle
87.91
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiFePO4
Li
8.00 · 14.3%
Fe
8.00 · 14.3%
P
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0505
eV/atom
Formation energy
-2.4854
eV/atom
Corrected total energy
-424.1341
eV
Raw total energy
-379.7968
eV
Electronic Structure
Indirect band gap
3.4939
eV
Direct band gap
3.4939
eV
DOS at Fermi level
0.0000
Total magnetisation
32.0012
μB
Additional Information
Prototype ID
ABCD4_965_spg14
Decomposition
LiFePO4
Computed at
2023-03-27 12:44:37.019724
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: agm005274331).
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 agm005274331
data_agm005274331
_cell_length_a 11.08956
_cell_length_b 5.71831
_cell_length_c 9.89132
_cell_angle_alpha 87.91368
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 626.82754
_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 0.87833 0.97468 0.94303 1.00000
Li2 Li 0.62167 0.97468 0.44303 1.00000
Li3 Li 0.34341 0.50887 0.67568 1.00000
Li4 Li 0.15659 0.50887 0.17568 1.00000
Li5 Li 0.84341 0.49113 0.82432 1.00000
Li6 Li 0.65659 0.49113 0.32432 1.00000
Li7 Li 0.37833 0.02532 0.55697 1.00000
Li8 Li 0.12167 0.02532 0.05697 1.00000
Fe1 Fe 0.10095 0.86694 0.72718 1.00000
Fe2 Fe 0.39905 0.86694 0.22718 1.00000
Fe3 Fe 0.62667 0.66795 0.98306 1.00000
Fe4 Fe 0.87333 0.66795 0.48306 1.00000
Fe5 Fe 0.12667 0.33205 0.51694 1.00000
Fe6 Fe 0.37333 0.33205 0.01694 1.00000
Fe7 Fe 0.60095 0.13306 0.77282 1.00000
Fe8 Fe 0.89905 0.13306 0.27282 1.00000
P1 P 0.35955 0.86528 0.90342 1.00000
P2 P 0.14045 0.86528 0.40342 1.00000
P3 P 0.60789 0.64119 0.64995 1.00000
P4 P 0.89211 0.64119 0.14995 1.00000
P5 P 0.10789 0.35881 0.85005 1.00000
P6 P 0.39211 0.35881 0.35005 1.00000
P7 P 0.85955 0.13472 0.59658 1.00000
P8 P 0.64045 0.13472 0.09658 1.00000
O1 O 0.20562 0.91458 0.53958 1.00000
O2 O 0.93150 0.90482 0.63207 1.00000
O3 O 0.29438 0.91458 0.03958 1.00000
O4 O 0.56850 0.90482 0.13207 1.00000
O5 O 0.27480 0.80405 0.78786 1.00000
O6 O 0.53511 0.87602 0.62939 1.00000
O7 O 0.22520 0.80405 0.28786 1.00000
O8 O 0.96489 0.87602 0.12939 1.00000
O9 O 0.44427 0.65210 0.92639 1.00000
O10 O 0.68659 0.66099 0.78056 1.00000
O11 O 0.05573 0.65210 0.42639 1.00000
O12 O 0.68773 0.62221 0.52151 1.00000
O13 O 0.02259 0.57282 0.83223 1.00000
O14 O 0.81341 0.66099 0.28056 1.00000
O15 O 0.81227 0.62221 0.02151 1.00000
O16 O 0.47741 0.57282 0.33223 1.00000
O17 O 0.52259 0.42718 0.66777 1.00000
O18 O 0.18773 0.37779 0.97849 1.00000
O19 O 0.18659 0.33901 0.71944 1.00000
O20 O 0.97741 0.42718 0.16777 1.00000
O21 O 0.31227 0.37779 0.47849 1.00000
O22 O 0.94427 0.34790 0.57361 1.00000
O23 O 0.31341 0.33901 0.21944 1.00000
O24 O 0.55573 0.34790 0.07361 1.00000
O25 O 0.03511 0.12398 0.87061 1.00000
O26 O 0.77480 0.19595 0.71214 1.00000
O27 O 0.46489 0.12398 0.37061 1.00000
O28 O 0.72520 0.19595 0.21214 1.00000
O29 O 0.43150 0.09518 0.86793 1.00000
O30 O 0.70562 0.08542 0.96042 1.00000
O31 O 0.06850 0.09518 0.36793 1.00000
O32 O 0.79438 0.08542 0.46042 1.00000
