Li2TiMnP2(O4F)2
Alexandria ALEXAlex-ID: agm010307232 · Space group: P-1 (#2)
Basic Information
Formula
Li2TiMnP2(O4F)2
Alex-ID
agm010307232
Elements
6
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
572.03
ų
Cell a
5.3747
Å
Cell b
7.6166
Å
Cell c
14.7682
Å
α angle
93.88
°
β angle
95.20
°
γ angle
107.28
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2TiMnP2(O4F)2
Li
6.00 · 12.5%
Ti
3.00 · 6.3%
Mn
3.00 · 6.3%
P
6.00 · 12.5%
O
24.00 · 50.0%
F
6.00 · 12.5%
Energy & Stability
Energy above hull
0.0240
eV/atom
Formation energy
-2.9356
eV/atom
Corrected total energy
-363.5646
eV
Raw total energy
-341.6671
eV
Electronic Structure
Indirect band gap
0.6069
eV
Direct band gap
0.6069
eV
DOS at Fermi level
-0.4104
Total magnetisation
15.0008
μB
Additional Information
Prototype ID
ABC2D2E2F8_10_spg2
Decomposition
LiTi2(PO4)3 Mn2PO4F LiF
Computed at
2025-02-13 13:45:08.346839
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: agm010307232).
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 agm010307232
data_agm010307232
_cell_length_a 5.37472
_cell_length_b 7.61662
_cell_length_c 14.76824
_cell_angle_alpha 93.88463
_cell_angle_beta 95.20305
_cell_angle_gamma 107.28365
_cell_volume 572.03494
_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 0.67670 0.85750 0.07825 1.00000
Li2 Li 0.66049 0.58648 0.25439 1.00000
Li3 Li 0.32330 0.14250 0.92175 1.00000
Li4 Li 0.33951 0.41352 0.74561 1.00000
Li5 Li 0.01359 0.21470 0.41371 1.00000
Li6 Li 0.98641 0.78530 0.58629 1.00000
Ti1 Ti 0.83472 0.84186 0.82688 1.00000
Ti2 Ti 0.50000 0.00000 0.50000 1.00000
Ti3 Ti 0.16528 0.15814 0.17312 1.00000
Mn1 Mn 0.83779 0.34130 0.83725 1.00000
Mn2 Mn 0.50000 0.50000 0.50000 1.00000
Mn3 Mn 0.16221 0.65870 0.16275 1.00000
P1 P 0.68417 0.29924 0.06573 1.00000
P2 P 0.63550 0.00313 0.27772 1.00000
P3 P 0.36450 0.99687 0.72228 1.00000
P4 P 0.31583 0.70076 0.93427 1.00000
P5 P 0.03333 0.63289 0.38847 1.00000
P6 P 0.96667 0.36711 0.61153 1.00000
O1 O 0.83123 0.19571 0.53611 1.00000
O2 O 0.62492 0.97713 0.38052 1.00000
O3 O 0.55642 0.88578 0.75070 1.00000
O4 O 0.56773 0.82197 0.21537 1.00000
O5 O 0.68434 0.32200 0.96372 1.00000
O6 O 0.73446 0.56454 0.39193 1.00000
O7 O 0.83956 0.51826 0.59086 1.00000
O8 O 0.38642 0.19162 0.07378 1.00000
O9 O 0.43227 0.17803 0.78463 1.00000
O10 O 0.44358 0.11422 0.24930 1.00000
O11 O 0.37508 0.02287 0.61948 1.00000
O12 O 0.61358 0.80838 0.92622 1.00000
O13 O 0.07434 0.87904 0.72757 1.00000
O14 O 0.31566 0.67800 0.03628 1.00000
O15 O 0.16044 0.48174 0.40914 1.00000
O16 O 0.22550 0.52105 0.87104 1.00000
O17 O 0.26554 0.43546 0.60807 1.00000
O18 O 0.85122 0.16786 0.09308 1.00000
O19 O 0.92566 0.12096 0.27243 1.00000
O20 O 0.93122 0.29906 0.70640 1.00000
O21 O 0.16877 0.80429 0.46389 1.00000
O22 O 0.14878 0.83214 0.90692 1.00000
O23 O 0.06878 0.70094 0.29360 1.00000
O24 O 0.77450 0.47895 0.12896 1.00000
F1 F 0.71164 0.58261 0.79383 1.00000
F2 F 0.65464 0.81693 0.54127 1.00000
F3 F 0.34536 0.18307 0.45873 1.00000
F4 F 0.28836 0.41739 0.20617 1.00000
F5 F 0.03205 0.89827 0.12880 1.00000
F6 F 0.96795 0.10173 0.87120 1.00000
