Li4Mn3Fe(PO4)4
Alexandria ALEXAlex-ID: agm005232269 · Space group: P-1 (#2)
Basic Information
Formula
Li4Mn3Fe(PO4)4
Alex-ID
agm005232269
Elements
5
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
620.94
ų
Cell a
7.7876
Å
Cell b
7.7884
Å
Cell c
10.5604
Å
α angle
90.06
°
β angle
90.05
°
γ angle
104.20
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li4Mn3Fe(PO4)4
Li
8.00 · 14.3%
Mn
6.00 · 10.7%
Fe
2.00 · 3.6%
P
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0003
eV/atom
Formation energy
-2.6091
eV/atom
Corrected total energy
-435.3030
eV
Raw total energy
-397.2786
eV
Electronic Structure
Indirect band gap
3.5668
eV
Direct band gap
3.5668
eV
DOS at Fermi level
0.0000
Total magnetisation
37.9066
μB
Additional Information
Prototype ID
AB3C4D4E16_7_spg2
Decomposition
LiMnPO4 LiFePO4
Computed at
2022-12-17 10:06:46.198148
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: agm005232269).
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 agm005232269
data_agm005232269
_cell_length_a 7.78764
_cell_length_b 7.78838
_cell_length_c 10.56036
_cell_angle_alpha 90.05764
_cell_angle_beta 90.04925
_cell_angle_gamma 104.20410
_cell_volume 620.93509
_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 0.00000 0.00000 0.00000 1.00000
Li2 Li 0.00000 0.50000 0.50000 1.00000
Li3 Li 0.50000 0.00000 0.50000 1.00000
Li4 Li 0.25043 0.24798 0.50109 1.00000
Li5 Li 0.74940 0.24816 0.99848 1.00000
Li6 Li 0.50000 0.50000 0.00000 1.00000
Li7 Li 0.25060 0.75184 0.00152 1.00000
Li8 Li 0.74957 0.75202 0.49891 1.00000
Mn1 Mn 0.36260 0.11277 0.78058 1.00000
Mn2 Mn 0.13600 0.38623 0.21902 1.00000
Mn3 Mn 0.36170 0.61208 0.71919 1.00000
Mn4 Mn 0.63830 0.38792 0.28081 1.00000
Mn5 Mn 0.86400 0.61377 0.78098 1.00000
Mn6 Mn 0.63740 0.88723 0.21942 1.00000
Fe1 Fe 0.86108 0.11057 0.71838 1.00000
Fe2 Fe 0.13892 0.88943 0.28162 1.00000
P1 P 0.07820 0.32841 0.90587 1.00000
P2 P 0.41864 0.16891 0.09292 1.00000
P3 P 0.58355 0.33120 0.59223 1.00000
P4 P 0.08097 0.83328 0.59097 1.00000
P5 P 0.91903 0.16672 0.40903 1.00000
P6 P 0.41645 0.66880 0.40777 1.00000
P7 P 0.58136 0.83109 0.90708 1.00000
P8 P 0.92180 0.67159 0.09413 1.00000
O1 O 0.08492 0.13015 0.33879 1.00000
O2 O 0.25830 0.00823 0.09700 1.00000
O3 O 0.11183 0.16073 0.83692 1.00000
O4 O 0.01870 0.26914 0.04304 1.00000
O5 O 0.47956 0.22998 0.95638 1.00000
O6 O 0.38501 0.33651 0.16218 1.00000
O7 O 0.58642 0.13556 0.16214 1.00000
O8 O 0.08929 0.63771 0.16315 1.00000
O9 O 0.23912 0.48897 0.90167 1.00000
O10 O 0.25735 0.50681 0.40491 1.00000
O11 O 0.75693 0.00750 0.40500 1.00000
O12 O 0.41629 0.36409 0.66223 1.00000
O13 O 0.62030 0.16538 0.66223 1.00000
O14 O 0.11371 0.66599 0.66114 1.00000
O15 O 0.01911 0.77141 0.45476 1.00000
O16 O 0.52124 0.26890 0.45616 1.00000
O17 O 0.47876 0.73110 0.54384 1.00000
O18 O 0.98089 0.22859 0.54524 1.00000
O19 O 0.88629 0.33401 0.33886 1.00000
O20 O 0.37970 0.83462 0.33777 1.00000
O21 O 0.58371 0.63591 0.33777 1.00000
O22 O 0.74265 0.49319 0.59509 1.00000
O23 O 0.24307 0.99250 0.59500 1.00000
O24 O 0.76088 0.51103 0.09833 1.00000
O25 O 0.91071 0.36229 0.83685 1.00000
O26 O 0.41358 0.86444 0.83786 1.00000
O27 O 0.61499 0.66349 0.83782 1.00000
O28 O 0.52044 0.77002 0.04362 1.00000
O29 O 0.98130 0.73086 0.95696 1.00000
O30 O 0.88817 0.83927 0.16308 1.00000
O31 O 0.74170 0.99177 0.90300 1.00000
O32 O 0.91508 0.86985 0.66121 1.00000
