Li9Mg3As4O16F3
Alexandria ALEXAlex-ID: agm010650252 · Space group: P6_3 (#173)
Basic Information
Formula
Li9Mg3As4O16F3
Alex-ID
agm010650252
Elements
5
Sites
70
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
781.86
ų
Cell a
13.1228
Å
Cell b
13.1228
Å
Cell c
5.2426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li9Mg3As4O16F3
Li
18.00 · 25.7%
Mg
6.00 · 8.6%
As
8.00 · 11.4%
O
32.00 · 45.7%
F
6.00 · 8.6%
Energy & Stability
Energy above hull
0.0136
eV/atom
Formation energy
-2.4943
eV/atom
Corrected total energy
-422.9978
eV
Raw total energy
-400.5246
eV
Electronic Structure
Indirect band gap
3.9856
eV
Direct band gap
4.0051
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A3B3C4D9E16_0_spg173
Decomposition
Li3AsO4 MgF2 Mg3(AsO4)2
Computed at
2024-12-22 05:05:18
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: agm010650252).
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 agm010650252
data_agm010650252
_cell_length_a 13.12277
_cell_length_b 13.12277
_cell_length_c 5.24260
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 781.85868
_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 0.91797 0.08092 0.35100 1.00000
Li2 Li 0.16295 0.08203 0.35100 1.00000
Li3 Li 0.91908 0.83705 0.35100 1.00000
Li4 Li 0.08203 0.91908 0.85100 1.00000
Li5 Li 0.83705 0.91797 0.85100 1.00000
Li6 Li 0.08092 0.16295 0.85100 1.00000
Li7 Li 0.43428 0.82719 0.30794 1.00000
Li8 Li 0.39291 0.56572 0.30794 1.00000
Li9 Li 0.17281 0.60709 0.30794 1.00000
Li10 Li 0.56572 0.17281 0.80794 1.00000
Li11 Li 0.60709 0.43428 0.80794 1.00000
Li12 Li 0.82719 0.39291 0.80794 1.00000
Li13 Li 0.58043 0.90910 0.76337 1.00000
Li14 Li 0.32867 0.41957 0.76337 1.00000
Li15 Li 0.09090 0.67133 0.76337 1.00000
Li16 Li 0.41957 0.09090 0.26337 1.00000
Li17 Li 0.67133 0.58043 0.26337 1.00000
Li18 Li 0.90910 0.32867 0.26337 1.00000
Mg1 Mg 0.63492 0.06295 0.26956 1.00000
Mg2 Mg 0.42802 0.36508 0.26956 1.00000
Mg3 Mg 0.93705 0.57198 0.26956 1.00000
Mg4 Mg 0.36508 0.93705 0.76956 1.00000
Mg5 Mg 0.57198 0.63492 0.76956 1.00000
Mg6 Mg 0.06295 0.42802 0.76956 1.00000
As1 As 0.68008 0.83056 0.25130 1.00000
As2 As 0.15048 0.31992 0.25130 1.00000
As3 As 0.16944 0.84952 0.25130 1.00000
As4 As 0.31992 0.16944 0.75130 1.00000
As5 As 0.84952 0.68008 0.75130 1.00000
As6 As 0.83056 0.15048 0.75130 1.00000
As7 As 0.33333 0.66667 0.80410 1.00000
As8 As 0.66667 0.33333 0.30410 1.00000
O1 O 0.40514 0.59860 0.68215 1.00000
O2 O 0.19346 0.59486 0.68215 1.00000
O3 O 0.40140 0.80654 0.68215 1.00000
O4 O 0.59486 0.40140 0.18215 1.00000
O5 O 0.80654 0.40514 0.18215 1.00000
O6 O 0.59860 0.19346 0.18215 1.00000
O7 O 0.83184 0.91696 0.23802 1.00000
O8 O 0.08512 0.16816 0.23802 1.00000
O9 O 0.08304 0.91488 0.23802 1.00000
O10 O 0.16816 0.08304 0.73802 1.00000
O11 O 0.91488 0.83184 0.73802 1.00000
O12 O 0.91696 0.08512 0.73802 1.00000
O13 O 0.61398 0.90225 0.38635 1.00000
O14 O 0.28828 0.38602 0.38635 1.00000
O15 O 0.09775 0.71172 0.38635 1.00000
O16 O 0.38602 0.09775 0.88635 1.00000
O17 O 0.71172 0.61398 0.88635 1.00000
O18 O 0.90225 0.28828 0.88635 1.00000
O19 O 0.64459 0.70590 0.41905 1.00000
O20 O 0.06131 0.35541 0.41905 1.00000
O21 O 0.29410 0.93869 0.41905 1.00000
O22 O 0.35541 0.29410 0.91905 1.00000
O23 O 0.93869 0.64459 0.91905 1.00000
O24 O 0.70590 0.06131 0.91905 1.00000
O25 O 0.63654 0.80012 0.93537 1.00000
O26 O 0.16358 0.36346 0.93537 1.00000
O27 O 0.19988 0.83642 0.93537 1.00000
O28 O 0.36346 0.19988 0.43537 1.00000
O29 O 0.83642 0.63654 0.43537 1.00000
O30 O 0.80012 0.16358 0.43537 1.00000
O31 O 0.33333 0.66667 0.13460 1.00000
O32 O 0.66667 0.33333 0.63460 1.00000
F1 F 0.47334 0.95795 0.08202 1.00000
F2 F 0.48460 0.52666 0.08202 1.00000
F3 F 0.04205 0.51540 0.08202 1.00000
F4 F 0.52666 0.04205 0.58202 1.00000
F5 F 0.51540 0.47334 0.58202 1.00000
F6 F 0.95795 0.48460 0.58202 1.00000
