Na5Li(Mo3O10)3
Alexandria ALEXAlex-ID: agm005289983 · Space group: Fdd2 (#43)
Basic Information
Formula
Na5Li(Mo3O10)3
Alex-ID
agm005289983
Elements
4
Sites
90
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
1,281.92
ų
Cell a
21.0505
Å
Cell b
19.3324
Å
Cell c
9.8408
Å
α angle
85.86
°
β angle
66.35
°
γ angle
27.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5Li(Mo3O10)3
Na
10.00 · 11.1%
Li
2.00 · 2.2%
Mo
18.00 · 20.0%
O
60.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1365
eV/atom
Corrected total energy
-701.7562
eV
Raw total energy
-596.0608
eV
Electronic Structure
Indirect band gap
2.9767
eV
Direct band gap
2.9804
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
AB5C9D30_0_spg43
Decomposition
Na5Li(Mo3O10)3
Computed at
2023-05-01 00:54:21.369719
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: agm005289983).
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 agm005289983
data_agm005289983
_cell_length_a 21.05047
_cell_length_b 19.33240
_cell_length_c 9.84080
_cell_angle_alpha 85.86123
_cell_angle_beta 66.34652
_cell_angle_gamma 27.79225
_cell_volume 1281.91848
_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
Na1 Na 0.56275 0.13243 0.33659 1.00000
Na2 Na 0.33659 0.96823 0.56275 1.00000
Na3 Na 0.28177 0.91341 0.11757 1.00000
Na4 Na 0.11757 0.68725 0.28177 1.00000
Na5 Na 0.64164 0.26415 0.25015 1.00000
Na6 Na 0.25015 0.84405 0.64164 1.00000
Na7 Na 0.40595 0.99985 0.98585 1.00000
Na8 Na 0.98585 0.60836 0.40595 1.00000
Na9 Na 0.19983 0.80017 0.19983 1.00000
Na10 Na 0.44983 0.05017 0.44983 1.00000
Li1 Li 0.79327 0.20673 0.79327 1.00000
Li2 Li 0.04327 0.45673 0.04327 1.00000
Mo1 Mo 0.10145 0.80711 0.60971 1.00000
Mo2 Mo 0.60971 0.48173 0.10145 1.00000
Mo3 Mo 0.76827 0.64029 0.44289 1.00000
Mo4 Mo 0.44289 0.14855 0.76827 1.00000
Mo5 Mo 0.11067 0.58959 0.97761 1.00000
Mo6 Mo 0.97761 0.32213 0.11067 1.00000
Mo7 Mo 0.92787 0.27239 0.66041 1.00000
Mo8 Mo 0.66041 0.13933 0.92787 1.00000
Mo9 Mo 0.56244 0.23679 0.65116 1.00000
Mo10 Mo 0.65116 0.54960 0.56244 1.00000
Mo11 Mo 0.70040 0.59884 0.01321 1.00000
Mo12 Mo 0.01321 0.68756 0.70040 1.00000
Mo13 Mo 0.20263 0.70088 0.86456 1.00000
Mo14 Mo 0.86456 0.23193 0.20263 1.00000
Mo15 Mo 0.01807 0.38544 0.54912 1.00000
Mo16 Mo 0.54912 0.04737 0.01807 1.00000
Mo17 Mo 0.62803 0.37197 0.62803 1.00000
Mo18 Mo 0.87803 0.62197 0.87803 1.00000
O1 O 0.33384 0.66141 0.74230 1.00000
O2 O 0.74230 0.26246 0.33384 1.00000
O3 O 0.98754 0.50770 0.58859 1.00000
O4 O 0.58859 0.91616 0.98754 1.00000
O5 O 0.01904 0.68488 0.20711 1.00000
O6 O 0.20711 0.08897 0.01904 1.00000
O7 O 0.16103 0.04289 0.56512 1.00000
O8 O 0.56512 0.23096 0.16103 1.00000
O9 O 0.64633 0.15339 0.42415 1.00000
O10 O 0.42415 0.77613 0.64633 1.00000
O11 O 0.47387 0.82585 0.09661 1.00000
O12 O 0.09661 0.60367 0.47387 1.00000
O13 O 0.97262 0.82334 0.73325 1.00000
O14 O 0.73325 0.47079 0.97262 1.00000
O15 O 0.77921 0.51675 0.42666 1.00000
O16 O 0.42666 0.27738 0.77921 1.00000
O17 O 0.18556 0.71477 0.38391 1.00000
O18 O 0.38391 0.71576 0.18556 1.00000
O19 O 0.53424 0.86609 0.53523 1.00000
O20 O 0.53523 0.06444 0.53424 1.00000
O21 O 0.79443 0.09902 0.80708 1.00000
O22 O 0.80708 0.29947 0.79443 1.00000
O23 O 0.95053 0.44292 0.15098 1.00000
O24 O 0.15098 0.45557 0.95053 1.00000
O25 O 0.09593 0.90349 0.61947 1.00000
O26 O 0.61947 0.38110 0.09593 1.00000
O27 O 0.86890 0.63053 0.34651 1.00000
O28 O 0.34651 0.15407 0.86890 1.00000
O29 O 0.97481 0.92518 0.94014 1.00000
O30 O 0.94014 0.15987 0.97481 1.00000
O31 O 0.09013 0.30986 0.32482 1.00000
O32 O 0.32482 0.27519 0.09013 1.00000
O33 O 0.89977 0.79980 0.02233 1.00000
O34 O 0.02233 0.27810 0.89977 1.00000
O35 O 0.97190 0.22767 0.45020 1.00000
O36 O 0.45020 0.35023 0.97190 1.00000
O37 O 0.13247 0.76746 0.08743 1.00000
O38 O 0.08743 0.01264 0.13247 1.00000
O39 O 0.23736 0.16257 0.48254 1.00000
O40 O 0.48254 0.11753 0.23736 1.00000
O41 O 0.52780 0.37081 0.67659 1.00000
O42 O 0.67659 0.42480 0.52780 1.00000
O43 O 0.82520 0.57341 0.87919 1.00000
O44 O 0.87919 0.72220 0.82520 1.00000
O45 O 0.24661 0.55361 0.84583 1.00000
O46 O 0.84583 0.35395 0.24661 1.00000
O47 O 0.89605 0.40417 0.69639 1.00000
O48 O 0.69639 0.00339 0.89605 1.00000
O49 O 0.22926 0.47121 0.64359 1.00000
O50 O 0.64359 0.65593 0.22926 1.00000
O51 O 0.59407 0.60641 0.77879 1.00000
O52 O 0.77879 0.02074 0.59407 1.00000
O53 O 0.30726 0.58656 0.57214 1.00000
O54 O 0.57214 0.53404 0.30726 1.00000
O55 O 0.71596 0.67786 0.66344 1.00000
O56 O 0.66344 0.94274 0.71596 1.00000
O57 O 0.51434 0.49327 0.86552 1.00000
O58 O 0.86552 0.12688 0.51434 1.00000
O59 O 0.12312 0.38448 0.75673 1.00000
O60 O 0.75673 0.73566 0.12312 1.00000
