Na3V(Si2O5)3

Alexandria ALEX

Alex-ID: agm020902592 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

Na3V(Si2O5)3

Alex-ID

agm020902592

Elements

Sites

100

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

1,320.08

Å³

Cell a

11.4107

Cell b

11.4107

Cell c

10.3515

α angle

90.00

β angle

90.00

γ angle

101.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3V(Si2O5)3

12.00 · 12.0%

4.00 · 4.0%

24.00 · 24.0%

60.00 · 60.0%

Energy & Stability

Energy above hull

0.0043

eV/atom

Formation energy

-3.0032

eV/atom

Corrected total energy

-780.2639

Raw total energy

-731.3985

Electronic Structure

Indirect band gap

2.2846

Direct band gap

2.2846

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB3C6D15_1_spg64

Decomposition

NaV(SiO3)2 Na2Si2O5 SiO2

Computed at

2024-12-17 05:00:50.722609

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: agm020902592).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020902592
data_agm020902592
_cell_length_a     11.41072
_cell_length_b     11.41072
_cell_length_c     10.35152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.64272
_cell_volume       1320.08300
_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 0.74193 0.74193 0.00000 1.00000
  Na2 Na 0.97591 0.52409 0.75000 1.00000
  Na3 Na 0.52409 0.97591 0.25000 1.00000
  Na4 Na 0.75807 0.75807 0.50000 1.00000
  Na5 Na 0.57862 0.42138 0.25562 1.00000
  Na6 Na 0.07862 0.92138 0.24438 1.00000
  Na7 Na 0.92138 0.07862 0.75562 1.00000
  Na8 Na 0.42138 0.57862 0.74438 1.00000
  Na9 Na 0.24193 0.24193 0.50000 1.00000
  Na10 Na 0.02409 0.47591 0.25000 1.00000
  Na11 Na 0.47591 0.02409 0.75000 1.00000
  Na12 Na 0.25807 0.25807 0.00000 1.00000
  V1 V 0.66063 0.83937 0.75000 1.00000
  V2 V 0.83937 0.66063 0.25000 1.00000
  V3 V 0.33937 0.16063 0.25000 1.00000
  V4 V 0.16063 0.33937 0.75000 1.00000
  Si1 Si 0.53815 0.68686 0.20413 1.00000
  Si2 Si 0.68686 0.53815 0.79587 1.00000
  Si3 Si 0.96185 0.81314 0.70413 1.00000
  Si4 Si 0.81314 0.96185 0.29587 1.00000
  Si5 Si 0.52758 0.25161 0.51162 1.00000
  Si6 Si 0.75161 0.02758 0.01162 1.00000
  Si7 Si 0.02758 0.75161 0.98838 1.00000
  Si8 Si 0.25161 0.52758 0.48838 1.00000
  Si9 Si 0.70595 0.07365 0.53906 1.00000
  Si10 Si 0.20595 0.57365 0.96094 1.00000
  Si11 Si 0.57365 0.20595 0.03906 1.00000
  Si12 Si 0.07365 0.70595 0.46094 1.00000
  Si13 Si 0.92635 0.29405 0.53906 1.00000
  Si14 Si 0.79405 0.42635 0.03906 1.00000
  Si15 Si 0.42635 0.79405 0.96094 1.00000
  Si16 Si 0.29405 0.92635 0.46094 1.00000
  Si17 Si 0.24839 0.97242 0.98838 1.00000
  Si18 Si 0.74839 0.47242 0.51162 1.00000
  Si19 Si 0.97242 0.24839 0.01162 1.00000
  Si20 Si 0.47242 0.74839 0.48838 1.00000
  Si21 Si 0.03815 0.18686 0.29587 1.00000
  Si22 Si 0.18686 0.03815 0.70413 1.00000
  Si23 Si 0.31314 0.46185 0.20413 1.00000
  Si24 Si 0.46185 0.31314 0.79587 1.00000
  O1 O 0.77390 0.51020 0.91424 1.00000
  O2 O 0.51020 0.77390 0.08576 1.00000
  O3 O 0.52093 0.76308 0.33665 1.00000
  O4 O 0.76308 0.52093 0.66335 1.00000
  O5 O 0.65338 0.66632 0.81588 1.00000
  O6 O 0.66632 0.65338 0.18412 1.00000
  O7 O 0.57957 0.75683 0.58890 1.00000
  O8 O 0.75683 0.57957 0.41110 1.00000
  O9 O 0.66098 0.00209 0.66830 1.00000
  O10 O 0.16098 0.50209 0.83170 1.00000
  O11 O 0.50209 0.16098 0.16830 1.00000
  O12 O 0.00209 0.66098 0.33170 1.00000
  O13 O 0.74317 0.92043 0.91110 1.00000
  O14 O 0.92043 0.74317 0.08890 1.00000
  O15 O 0.84662 0.83368 0.31588 1.00000
  O16 O 0.83368 0.84662 0.68412 1.00000
  O17 O 0.97907 0.73692 0.83665 1.00000
  O18 O 0.73692 0.97907 0.16335 1.00000
  O19 O 0.72610 0.98980 0.41424 1.00000
  O20 O 0.98980 0.72610 0.58576 1.00000
  O21 O 0.60663 0.14867 0.48769 1.00000
  O22 O 0.64867 0.10663 0.98769 1.00000
  O23 O 0.14867 0.60663 0.51231 1.00000
  O24 O 0.10663 0.64867 0.01231 1.00000
  O25 O 0.11614 0.88386 0.00684 1.00000
  O26 O 0.83496 0.16504 0.56945 1.00000
  O27 O 0.56139 0.43861 0.79238 1.00000
  O28 O 0.66504 0.33496 0.06945 1.00000
  O29 O 0.61614 0.38386 0.49316 1.00000
  O30 O 0.93861 0.06139 0.29238 1.00000
  O31 O 0.06139 0.93861 0.70762 1.00000
  O32 O 0.88386 0.11614 0.99316 1.00000
  O33 O 0.38386 0.61614 0.50684 1.00000
  O34 O 0.16504 0.83496 0.43055 1.00000
  O35 O 0.43861 0.56139 0.20762 1.00000
  O36 O 0.33496 0.66504 0.93055 1.00000
  O37 O 0.85133 0.39337 0.48769 1.00000
  O38 O 0.89337 0.35133 0.98769 1.00000
  O39 O 0.39337 0.85133 0.51231 1.00000
  O40 O 0.35133 0.89337 0.01231 1.00000
  O41 O 0.01020 0.27390 0.41424 1.00000
  O42 O 0.27390 0.01020 0.58576 1.00000
  O43 O 0.02093 0.26308 0.16335 1.00000
  O44 O 0.26308 0.02093 0.83665 1.00000
  O45 O 0.15338 0.16632 0.68412 1.00000
  O46 O 0.16632 0.15338 0.31588 1.00000
  O47 O 0.07957 0.25683 0.91110 1.00000
  O48 O 0.25683 0.07957 0.08890 1.00000
  O49 O 0.83902 0.49791 0.16830 1.00000
  O50 O 0.99791 0.33902 0.66830 1.00000
  O51 O 0.49791 0.83902 0.83170 1.00000
  O52 O 0.33902 0.99791 0.33170 1.00000
  O53 O 0.24317 0.42043 0.58890 1.00000
  O54 O 0.42043 0.24317 0.41110 1.00000
  O55 O 0.33368 0.34662 0.81588 1.00000
  O56 O 0.34662 0.33368 0.18412 1.00000
  O57 O 0.47907 0.23692 0.66335 1.00000
  O58 O 0.23692 0.47907 0.33665 1.00000
  O59 O 0.22610 0.48980 0.08576 1.00000
  O60 O 0.48980 0.22610 0.91424 1.00000

Get direct link