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Na2VCSeO7

Alexandria ALEX

Alex-ID: agm010901928 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Na2VCSeO7
Alex-ID
agm010901928
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
350.21
ų
Cell a
5.4151
Å
Cell b
6.9666
Å
Cell c
9.2901
Å
α angle
90.00
°
β angle
92.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2VCSeO7
Na
4.00 · 16.7%
V
2.00 · 8.3%
C
2.00 · 8.3%
Se
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-1.8371
eV/atom
Corrected total energy
-162.4471
eV
Raw total energy
-149.2511
eV

Electronic Structure

Indirect band gap
0.8181
eV
Direct band gap
0.8433
eV
DOS at Fermi level
-0.1529
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD2E7_8_spg11

Decomposition

Na2SeO4 NaVO3 NaV(CO3)2 NaV(SeO3)2 Na2SeO3

Computed at

2025-02-06 23:45:35

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: agm010901928).

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 agm010901928
data_agm010901928
_cell_length_a     5.41511
_cell_length_b     6.96659
_cell_length_c     9.29009
_cell_angle_alpha  90.00000
_cell_angle_beta   92.20021
_cell_angle_gamma  90.00000
_cell_volume       350.20870
_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 0.77022 0.00934 0.69964 1.00000
  Na2 Na 0.77022 0.49066 0.69964 1.00000
  Na3 Na 0.22978 0.50934 0.30036 1.00000
  Na4 Na 0.22978 0.99066 0.30036 1.00000
  V1 V 0.21946 0.25000 0.85025 1.00000
  V2 V 0.78054 0.75000 0.14975 1.00000
  C1 C 0.27948 0.25000 0.57860 1.00000
  C2 C 0.72052 0.75000 0.42140 1.00000
  Se1 Se 0.27908 0.75000 0.91793 1.00000
  Se2 Se 0.72092 0.25000 0.08207 1.00000
  O1 O 0.69009 0.75000 0.55591 1.00000
  O2 O 0.30991 0.25000 0.44409 1.00000
  O3 O 0.05998 0.25000 0.63491 1.00000
  O4 O 0.94002 0.75000 0.36509 1.00000
  O5 O 0.46631 0.25000 0.67451 1.00000
  O6 O 0.53369 0.75000 0.32549 1.00000
  O7 O 0.84100 0.25000 0.91622 1.00000
  O8 O 0.15900 0.75000 0.08378 1.00000
  O9 O 0.59286 0.75000 0.93790 1.00000
  O10 O 0.40714 0.25000 0.06210 1.00000
  O11 O 0.18272 0.94202 0.82247 1.00000
  O12 O 0.18272 0.55798 0.82247 1.00000
  O13 O 0.81728 0.44202 0.17753 1.00000
  O14 O 0.81728 0.05798 0.17753 1.00000
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