Na2VCoAs2(O4F)2
Alexandria ALEXAlex-ID: agm010313086 · Space group: P-1 (#2)
Basic Information
Formula
Na2VCoAs2(O4F)2
Alex-ID
agm010313086
Elements
6
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
615.12
ų
Cell a
5.5473
Å
Cell b
7.5973
Å
Cell c
15.2398
Å
α angle
84.77
°
β angle
87.36
°
γ angle
74.15
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2VCoAs2(O4F)2
Na
6.00 · 12.5%
V
3.00 · 6.3%
Co
3.00 · 6.3%
As
6.00 · 12.5%
O
24.00 · 50.0%
F
6.00 · 12.5%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-2.1340
eV/atom
Corrected total energy
-314.4913
eV
Raw total energy
-286.9683
eV
Electronic Structure
Indirect band gap
0.7410
eV
Direct band gap
0.7410
eV
DOS at Fermi level
-0.2943
Total magnetisation
12.0029
μB
Additional Information
Prototype ID
ABC2D2E2F8_10_spg2
Decomposition
NaCoAsO4 Co3(AsO4)2 NaVAsO5 Co(AsO3)2 Na3VOF5
Computed at
2024-08-24 23:53:17.080409
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: agm010313086).
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 agm010313086
data_agm010313086
_cell_length_a 5.54734
_cell_length_b 7.59725
_cell_length_c 15.23979
_cell_angle_alpha 84.76769
_cell_angle_beta 87.35502
_cell_angle_gamma 74.14882
_cell_volume 615.12485
_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 0.11953 0.94158 0.77961 1.00000
Na2 Na 0.22433 0.72799 0.55844 1.00000
Na3 Na 0.56040 0.30408 0.89012 1.00000
Na4 Na 0.43960 0.69592 0.10988 1.00000
Na5 Na 0.77567 0.27201 0.44156 1.00000
Na6 Na 0.88047 0.05842 0.22039 1.00000
V1 V 0.00000 0.50000 0.00000 1.00000
V2 V 0.33308 0.66971 0.33373 1.00000
V3 V 0.66692 0.33029 0.66627 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
Co2 Co 0.33182 0.17017 0.33114 1.00000
Co3 Co 0.66818 0.82983 0.66886 1.00000
As1 As 0.08238 0.48459 0.76978 1.00000
As2 As 0.24942 0.17337 0.56468 1.00000
As3 As 0.40830 0.14261 0.10643 1.00000
As4 As 0.59170 0.85739 0.89357 1.00000
As5 As 0.75058 0.82663 0.43532 1.00000
As6 As 0.91762 0.51541 0.23022 1.00000
O1 O 0.97237 0.32213 0.30045 1.00000
O2 O 0.21558 0.12074 0.46075 1.00000
O3 O 0.19100 0.01907 0.10980 1.00000
O4 O 0.31048 0.98341 0.63780 1.00000
O5 O 0.12402 0.52966 0.87610 1.00000
O6 O 0.05196 0.68413 0.41197 1.00000
O7 O 0.12622 0.64818 0.23331 1.00000
O8 O 0.38216 0.34390 0.74571 1.00000
O9 O 0.31869 0.33518 0.02790 1.00000
O10 O 0.45780 0.30805 0.56709 1.00000
O11 O 0.43827 0.22847 0.20424 1.00000
O12 O 0.30566 0.99866 0.91878 1.00000
O13 O 0.69434 0.00134 0.08122 1.00000
O14 O 0.56173 0.77153 0.79576 1.00000
O15 O 0.54220 0.69195 0.43291 1.00000
O16 O 0.68131 0.66482 0.97210 1.00000
O17 O 0.61784 0.65610 0.25429 1.00000
O18 O 0.87378 0.35182 0.76669 1.00000
O19 O 0.94804 0.31587 0.58803 1.00000
O20 O 0.87598 0.47034 0.12390 1.00000
O21 O 0.68952 0.01659 0.36220 1.00000
O22 O 0.80900 0.98093 0.89020 1.00000
O23 O 0.78442 0.87926 0.53925 1.00000
O24 O 0.02763 0.67787 0.69955 1.00000
F1 F 0.11968 0.70486 0.02473 1.00000
F2 F 0.22978 0.92945 0.30634 1.00000
F3 F 0.43402 0.40969 0.36104 1.00000
F4 F 0.56598 0.59031 0.63896 1.00000
F5 F 0.77022 0.07055 0.69366 1.00000
F6 F 0.88032 0.29514 0.97527 1.00000
