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NaVSiCO7

Alexandria ALEX

Alex-ID: agm003228181 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
NaVSiCO7
Alex-ID
agm003228181
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
330.62
ų
Cell a
6.4085
Å
Cell b
5.5091
Å
Cell c
9.3750
Å
α angle
87.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaVSiCO7
Na
2.00 · 9.1%
V
2.00 · 9.1%
Si
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-2.3784
eV/atom
Corrected total energy
-171.9080
eV
Raw total energy
-158.7119
eV

Electronic Structure

Indirect band gap
1.8450
eV
Direct band gap
1.8704
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_24_spg4

Decomposition

NaVO3 SiO2 CO2

Computed at

2021-12-10 00:12:07.152539

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: agm003228181).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003228181
data_agm003228181
_cell_length_a     6.40850
_cell_length_b     5.50907
_cell_length_c     9.37501
_cell_angle_alpha  87.32682
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.62327
_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 0.50465 0.80360 0.80980 1.00000
  Na2 Na 0.00465 0.19640 0.19020 1.00000
  V1 V 0.24210 0.22260 0.65090 1.00000
  V2 V 0.74210 0.77740 0.34910 1.00000
  Si1 Si 0.74635 0.26126 0.55759 1.00000
  Si2 Si 0.24635 0.73874 0.44241 1.00000
  C1 C 0.24945 0.31614 0.90514 1.00000
  C2 C 0.74945 0.68386 0.09486 1.00000
  O1 O 0.73694 0.64190 0.96767 1.00000
  O2 O 0.24522 0.09428 0.85131 1.00000
  O3 O 0.26495 0.48015 0.79683 1.00000
  O4 O 0.95862 0.21979 0.65328 1.00000
  O5 O 0.54626 0.20609 0.65870 1.00000
  O6 O 0.25632 0.92147 0.57566 1.00000
  O7 O 0.75129 0.54493 0.49212 1.00000
  O8 O 0.25129 0.45507 0.50788 1.00000
  O9 O 0.75632 0.07853 0.42434 1.00000
  O10 O 0.04626 0.79391 0.34130 1.00000
  O11 O 0.45862 0.78021 0.34672 1.00000
  O12 O 0.76495 0.51985 0.20317 1.00000
  O13 O 0.74522 0.90572 0.14869 1.00000
  O14 O 0.23694 0.35810 0.03233 1.00000
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