Li2MnNbAs2(O4F)2
Alexandria ALEXAlex-ID: agm010286308 · Space group: P-1 (#2)
Basic Information
Formula
Li2MnNbAs2(O4F)2
Alex-ID
agm010286308
Elements
6
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
641.83
ų
Cell a
5.4496
Å
Cell b
7.8566
Å
Cell c
15.8981
Å
α angle
93.47
°
β angle
91.29
°
γ angle
108.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2MnNbAs2(O4F)2
Li
6.00 · 12.5%
Mn
3.00 · 6.3%
Nb
3.00 · 6.3%
As
6.00 · 12.5%
O
24.00 · 50.0%
F
6.00 · 12.5%
Energy & Stability
Energy above hull
0.1173
eV/atom
Formation energy
-2.3186
eV/atom
Corrected total energy
-335.9133
eV
Raw total energy
-314.0158
eV
Electronic Structure
Indirect band gap
0.2220
eV
Direct band gap
0.2427
eV
DOS at Fermi level
3.8665
Total magnetisation
18.0218
μB
Additional Information
Prototype ID
ABC2D2E2F8_10_spg2
Decomposition
Nb9AsO25 MnNb2O6 As2O3 Mn(AsO3)2 LiF
Computed at
2024-05-29 17:32:36.780031
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: agm010286308).
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 agm010286308
data_agm010286308
_cell_length_a 5.44964
_cell_length_b 7.85664
_cell_length_c 15.89812
_cell_angle_alpha 93.47420
_cell_angle_beta 91.28528
_cell_angle_gamma 108.98850
_cell_volume 641.82772
_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 0.92758 0.91192 0.21293 1.00000
Li2 Li 0.72840 0.75122 0.44775 1.00000
Li3 Li 0.35963 0.28653 0.12948 1.00000
Li4 Li 0.64037 0.71347 0.87052 1.00000
Li5 Li 0.27160 0.24878 0.55225 1.00000
Li6 Li 0.07242 0.08808 0.78707 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Mn2 Mn 0.67417 0.17315 0.66929 1.00000
Mn3 Mn 0.32583 0.82685 0.33071 1.00000
Nb1 Nb 0.00000 0.50000 0.00000 1.00000
Nb2 Nb 0.67933 0.67242 0.66613 1.00000
Nb3 Nb 0.32067 0.32758 0.33387 1.00000
As1 As 0.89335 0.46608 0.21051 1.00000
As2 As 0.75405 0.19044 0.45620 1.00000
As3 As 0.56331 0.10213 0.87798 1.00000
As4 As 0.43669 0.89787 0.12202 1.00000
As5 As 0.24595 0.80956 0.54380 1.00000
As6 As 0.10665 0.53392 0.78949 1.00000
O1 O 0.01154 0.31718 0.74773 1.00000
O2 O 0.89839 0.22403 0.55467 1.00000
O3 O 0.79227 0.99353 0.87560 1.00000
O4 O 0.64781 0.97105 0.41651 1.00000
O5 O 0.77025 0.44472 0.10724 1.00000
O6 O 0.99239 0.68848 0.60507 1.00000
O7 O 0.86951 0.63696 0.77907 1.00000
O8 O 0.61465 0.33599 0.25849 1.00000
O9 O 0.72815 0.31569 0.93011 1.00000
O10 O 0.51667 0.29402 0.44548 1.00000
O11 O 0.45370 0.13427 0.78036 1.00000
O12 O 0.69893 0.01329 0.07078 1.00000
O13 O 0.30107 0.98671 0.92922 1.00000
O14 O 0.54630 0.86573 0.21964 1.00000
O15 O 0.48333 0.70598 0.55452 1.00000
O16 O 0.27185 0.68431 0.06989 1.00000
O17 O 0.38535 0.66401 0.74151 1.00000
O18 O 0.13049 0.36304 0.22093 1.00000
O19 O 0.00761 0.31152 0.39493 1.00000
O20 O 0.22975 0.55528 0.89276 1.00000
O21 O 0.35219 0.02895 0.58349 1.00000
O22 O 0.20773 0.00647 0.12440 1.00000
O23 O 0.10161 0.77597 0.44533 1.00000
O24 O 0.98846 0.68282 0.25227 1.00000
F1 F 0.83345 0.69424 0.97192 1.00000
F2 F 0.82968 0.95020 0.69202 1.00000
F3 F 0.52029 0.39625 0.63862 1.00000
F4 F 0.47971 0.60375 0.36138 1.00000
F5 F 0.17032 0.04980 0.30798 1.00000
F6 F 0.16655 0.30576 0.02808 1.00000
