NaMgZr3V(AsO4)6
Alexandria ALEXAlex-ID: agm010393129 · Space group: R32 (#155)
Basic Information
Formula
NaMgZr3V(AsO4)6
Alex-ID
agm010393129
Elements
6
Sites
72
Space group
R32 (#155)
Crystal system
trigonal
Volume
1,108.98
ų
Cell a
15.9099
Å
Cell b
15.9099
Å
Cell c
15.9099
Å
α angle
33.77
°
β angle
33.77
°
γ angle
33.77
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaMgZr3V(AsO4)6
Na
2.00 · 2.8%
Mg
2.00 · 2.8%
Zr
6.00 · 8.3%
V
2.00 · 2.8%
As
12.00 · 16.7%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0306
eV/atom
Formation energy
-2.4045
eV/atom
Corrected total energy
-542.2690
eV
Raw total energy
-505.1951
eV
Electronic Structure
Indirect band gap
0.0338
eV
Direct band gap
0.0338
eV
DOS at Fermi level
13.2317
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
ABCD3E6F24_0_spg155
Decomposition
NaZr2(AsO4)3 Zr2As2O9 Mg3(AsO4)2 ZrV2O7 Mg(AsO3)2 As2O3
Computed at
2024-12-09 04:51:07
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: agm010393129).
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 agm010393129
data_agm010393129
_cell_length_a 15.90990
_cell_length_b 15.90990
_cell_length_c 15.90990
_cell_angle_alpha 33.77404
_cell_angle_beta 33.77404
_cell_angle_gamma 33.77404
_cell_volume 1108.97963
_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 0.62535 0.62535 0.62535 1.00000
Na2 Na 0.37465 0.37465 0.37465 1.00000
Mg1 Mg 0.12644 0.12644 0.12644 1.00000
Mg2 Mg 0.87356 0.87356 0.87356 1.00000
Zr1 Zr 0.55258 0.55258 0.55258 1.00000
Zr2 Zr 0.44742 0.44742 0.44742 1.00000
Zr3 Zr 0.05553 0.05553 0.05553 1.00000
Zr4 Zr 0.30040 0.30040 0.30040 1.00000
Zr5 Zr 0.94447 0.94447 0.94447 1.00000
Zr6 Zr 0.69960 0.69960 0.69960 1.00000
V1 V 0.19261 0.19261 0.19261 1.00000
V2 V 0.80739 0.80739 0.80739 1.00000
As1 As 0.23649 0.53890 0.95874 1.00000
As2 As 0.19493 0.80507 0.50000 1.00000
As3 As 0.46110 0.76351 0.04126 1.00000
As4 As 0.76351 0.04126 0.46110 1.00000
As5 As 0.29200 0.00000 0.70800 1.00000
As6 As 0.70800 0.29200 0.00000 1.00000
As7 As 0.53890 0.95874 0.23649 1.00000
As8 As 0.95874 0.23649 0.53890 1.00000
As9 As 0.50000 0.19493 0.80507 1.00000
As10 As 0.80507 0.50000 0.19493 1.00000
As11 As 0.04126 0.46110 0.76351 1.00000
As12 As 0.00000 0.70800 0.29200 1.00000
O1 O 0.20833 0.04898 0.83615 1.00000
O2 O 0.16385 0.95102 0.79167 1.00000
O3 O 0.41090 0.56993 0.76806 1.00000
O4 O 0.34393 0.73118 0.51533 1.00000
O5 O 0.17226 0.99033 0.31891 1.00000
O6 O 0.51533 0.34393 0.73118 1.00000
O7 O 0.73118 0.51533 0.34393 1.00000
O8 O 0.26882 0.65607 0.48467 1.00000
O9 O 0.48467 0.26882 0.65607 1.00000
O10 O 0.65607 0.48467 0.26882 1.00000
O11 O 0.23194 0.43007 0.58910 1.00000
O12 O 0.26538 0.94062 0.06559 1.00000
O13 O 0.43007 0.58910 0.23194 1.00000
O14 O 0.58910 0.23194 0.43007 1.00000
O15 O 0.94062 0.06559 0.26538 1.00000
O16 O 0.17232 0.51443 0.31097 1.00000
O17 O 0.31097 0.17232 0.51443 1.00000
O18 O 0.48557 0.82768 0.68903 1.00000
O19 O 0.51443 0.31097 0.17232 1.00000
O20 O 0.83615 0.20833 0.04898 1.00000
O21 O 0.68903 0.48557 0.82768 1.00000
O22 O 0.04898 0.83615 0.20833 1.00000
O23 O 0.25738 0.47376 0.09815 1.00000
O24 O 0.47376 0.09815 0.25738 1.00000
O25 O 0.79167 0.16385 0.95102 1.00000
O26 O 0.95102 0.79167 0.16385 1.00000
O27 O 0.20114 0.40918 0.02959 1.00000
O28 O 0.56993 0.76806 0.41090 1.00000
O29 O 0.40918 0.02959 0.20114 1.00000
O30 O 0.73462 0.93441 0.05938 1.00000
O31 O 0.76806 0.41090 0.56993 1.00000
O32 O 0.93441 0.05938 0.73462 1.00000
O33 O 0.05938 0.73462 0.93441 1.00000
O34 O 0.31891 0.17226 0.99033 1.00000
O35 O 0.68109 0.00967 0.82774 1.00000
O36 O 0.82774 0.68109 0.00967 1.00000
O37 O 0.99033 0.31891 0.17226 1.00000
O38 O 0.00967 0.82774 0.68109 1.00000
O39 O 0.59082 0.79886 0.97041 1.00000
O40 O 0.79886 0.97041 0.59082 1.00000
O41 O 0.97041 0.59082 0.79886 1.00000
O42 O 0.52624 0.74262 0.90185 1.00000
O43 O 0.74262 0.90185 0.52624 1.00000
O44 O 0.06559 0.26538 0.94062 1.00000
O45 O 0.90185 0.52624 0.74262 1.00000
O46 O 0.82768 0.68903 0.48557 1.00000
O47 O 0.09815 0.25738 0.47376 1.00000
O48 O 0.02959 0.20114 0.40918 1.00000
