Li2FePCO7
Alexandria ALEXAlex-ID: agm005271709 · Space group: P1 (#1)
Basic Information
Formula
Li2FePCO7
Alex-ID
agm005271709
Elements
5
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
548.38
ų
Cell a
6.4583
Å
Cell b
9.3128
Å
Cell c
10.2628
Å
α angle
62.69
°
β angle
89.52
°
γ angle
89.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2FePCO7
Li
8.00 · 16.7%
Fe
4.00 · 8.3%
P
4.00 · 8.3%
C
4.00 · 8.3%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0131
eV/atom
Formation energy
-2.3282
eV/atom
Corrected total energy
-358.2812
eV
Raw total energy
-327.6851
eV
Electronic Structure
Indirect band gap
2.5037
eV
Direct band gap
2.5040
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9886
μB
Additional Information
Prototype ID
ABCD2E7_136_spg1
Decomposition
Li3Fe2(PO4)3 LiFe(CO3)2 Li3PO4
Computed at
2024-10-18 09:31:23
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: agm005271709).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005271709
data_agm005271709
_cell_length_a 6.45826
_cell_length_b 9.31277
_cell_length_c 10.26280
_cell_angle_alpha 62.69175
_cell_angle_beta 89.52443
_cell_angle_gamma 89.02046
_cell_volume 548.37703
_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 0.25157 0.35061 0.55018 1.00000
Li2 Li 0.26635 0.85233 0.04534 1.00000
Li3 Li 0.03373 0.00159 0.72283 1.00000
Li4 Li 0.46506 0.50889 0.21489 1.00000
Li5 Li 0.95801 0.50211 0.77376 1.00000
Li6 Li 0.95409 0.99376 0.27353 1.00000
Li7 Li 0.71182 0.14995 0.93747 1.00000
Li8 Li 0.73116 0.64996 0.45170 1.00000
Fe1 Fe 0.75776 0.73006 0.93958 1.00000
Fe2 Fe 0.75295 0.23334 0.43643 1.00000
Fe3 Fe 0.25340 0.76739 0.56208 1.00000
Fe4 Fe 0.25835 0.26512 0.06586 1.00000
P1 P 0.25374 0.65871 0.92175 1.00000
P2 P 0.24880 0.15896 0.42411 1.00000
P3 P 0.76069 0.84010 0.57861 1.00000
P4 P 0.75051 0.33673 0.08020 1.00000
C1 C 0.76593 0.31056 0.64075 1.00000
C2 C 0.75185 0.80725 0.14418 1.00000
C3 C 0.21806 0.19274 0.85906 1.00000
C4 C 0.25890 0.69453 0.35461 1.00000
O1 O 0.75680 0.91916 0.00641 1.00000
O2 O 0.74662 0.42079 0.50347 1.00000
O3 O 0.20434 0.16415 0.75010 1.00000
O4 O 0.77413 0.16163 0.65900 1.00000
O5 O 0.28756 0.66756 0.24548 1.00000
O6 O 0.73079 0.66011 0.16038 1.00000
O7 O 0.07298 0.76331 0.93842 1.00000
O8 O 0.44840 0.74743 0.93262 1.00000
O9 O 0.06150 0.26396 0.42784 1.00000
O10 O 0.43651 0.24541 0.45022 1.00000
O11 O 0.77901 0.84931 0.72376 1.00000
O12 O 0.22335 0.98500 0.55322 1.00000
O13 O 0.69984 0.34907 0.22184 1.00000
O14 O 0.26071 0.48529 0.05273 1.00000
O15 O 0.79539 0.50909 0.95373 1.00000
O16 O 0.23030 0.64954 0.77722 1.00000
O17 O 0.78835 0.01263 0.44866 1.00000
O18 O 0.26742 0.14891 0.27972 1.00000
O19 O 0.55988 0.76439 0.55945 1.00000
O20 O 0.93333 0.72416 0.57070 1.00000
O21 O 0.93829 0.22293 0.09761 1.00000
O22 O 0.56636 0.26144 0.03774 1.00000
O23 O 0.19929 0.33876 0.84656 1.00000
O24 O 0.77468 0.34286 0.74782 1.00000
O25 O 0.21386 0.83872 0.34036 1.00000
O26 O 0.76838 0.83638 0.25253 1.00000
O27 O 0.27898 0.58248 0.49177 1.00000
O28 O 0.25624 0.08080 0.99377 1.00000
