Li2Mg3Ti6O16
Alexandria ALEXAlex-ID: agm005284945 · Space group: P2_1 (#4)
Basic Information
Formula
Li2Mg3Ti6O16
Alex-ID
agm005284945
Elements
4
Sites
54
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
609.95
ų
Cell a
8.4767
Å
Cell b
8.4822
Å
Cell c
8.4832
Å
α angle
89.74
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg3Ti6O16
Li
4.00 · 7.4%
Mg
6.00 · 11.1%
Ti
12.00 · 22.2%
O
32.00 · 59.3%
Energy & Stability
Energy above hull
0.0146
eV/atom
Formation energy
-3.3063
eV/atom
Corrected total energy
-449.1635
eV
Raw total energy
-426.6903
eV
Electronic Structure
Indirect band gap
3.3229
eV
Direct band gap
3.3709
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A2B3C6D16_3_spg4
Decomposition
MgTi2O5 Li2MgTi3O8 MgTiO3
Computed at
2024-10-05 18:53:41
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: agm005284945).
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 agm005284945
data_agm005284945
_cell_length_a 8.47672
_cell_length_b 8.48221
_cell_length_c 8.48317
_cell_angle_alpha 89.74301
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 609.94526
_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 0.62425 0.87404 0.62680 1.00000
Li2 Li 0.12425 0.12596 0.37320 1.00000
Li3 Li 0.50192 0.00558 0.24867 1.00000
Li4 Li 0.00192 0.99442 0.75133 1.00000
Mg1 Mg 0.49539 0.49884 0.74528 1.00000
Mg2 Mg 0.24840 0.74989 0.50499 1.00000
Mg3 Mg 0.74840 0.25011 0.49501 1.00000
Mg4 Mg 0.99539 0.50116 0.25472 1.00000
Mg5 Mg 0.75471 0.75672 0.00159 1.00000
Mg6 Mg 0.25471 0.24328 0.99841 1.00000
Ti1 Ti 0.86908 0.62418 0.63279 1.00000
Ti2 Ti 0.11661 0.36449 0.63212 1.00000
Ti3 Ti 0.37321 0.11762 0.61548 1.00000
Ti4 Ti 0.87321 0.88238 0.38452 1.00000
Ti5 Ti 0.61661 0.63551 0.36788 1.00000
Ti6 Ti 0.36908 0.37582 0.36721 1.00000
Ti7 Ti 0.13516 0.87324 0.13013 1.00000
Ti8 Ti 0.87860 0.13015 0.11640 1.00000
Ti9 Ti 0.62513 0.37899 0.11737 1.00000
Ti10 Ti 0.12513 0.62101 0.88263 1.00000
Ti11 Ti 0.37860 0.86985 0.88360 1.00000
Ti12 Ti 0.63516 0.12676 0.86987 1.00000
O1 O 0.61059 0.13185 0.64467 1.00000
O2 O 0.37226 0.89648 0.63826 1.00000
O3 O 0.11074 0.61241 0.63704 1.00000
O4 O 0.14097 0.14619 0.62814 1.00000
O5 O 0.89762 0.39137 0.60758 1.00000
O6 O 0.36218 0.36166 0.61277 1.00000
O7 O 0.64632 0.61887 0.61066 1.00000
O8 O 0.87718 0.85728 0.60268 1.00000
O9 O 0.37718 0.14272 0.39732 1.00000
O10 O 0.14632 0.38113 0.38934 1.00000
O11 O 0.86218 0.63834 0.38723 1.00000
O12 O 0.39762 0.60863 0.39242 1.00000
O13 O 0.64097 0.85381 0.37186 1.00000
O14 O 0.61074 0.38759 0.36296 1.00000
O15 O 0.87226 0.10352 0.36174 1.00000
O16 O 0.11059 0.86815 0.35533 1.00000
O17 O 0.39209 0.35959 0.14814 1.00000
O18 O 0.64373 0.60252 0.14106 1.00000
O19 O 0.88707 0.88978 0.13941 1.00000
O20 O 0.85778 0.35009 0.14321 1.00000
O21 O 0.10477 0.11007 0.12124 1.00000
O22 O 0.63996 0.13886 0.10909 1.00000
O23 O 0.35237 0.88939 0.10810 1.00000
O24 O 0.10661 0.64094 0.10309 1.00000
O25 O 0.60661 0.35906 0.89691 1.00000
O26 O 0.85237 0.11061 0.89190 1.00000
O27 O 0.13996 0.86114 0.89091 1.00000
O28 O 0.60477 0.88993 0.87876 1.00000
O29 O 0.35778 0.64991 0.85679 1.00000
O30 O 0.38707 0.11022 0.86059 1.00000
O31 O 0.14373 0.39748 0.85894 1.00000
O32 O 0.89209 0.64041 0.85186 1.00000
