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Na3SrV3Co(SiO3)8

Alexandria ALEX

Alex-ID: agm010347330 · Space group: P2 (#3)

Basic Information

Formula
Na3SrV3Co(SiO3)8
Alex-ID
agm010347330
Elements
6
Sites
40
Space group
P2 (#3)
Crystal system
monoclinic
Volume
454.78
ų
Cell a
5.3585
Å
Cell b
8.9865
Å
Cell c
9.8079
Å
α angle
90.00
°
β angle
105.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3SrV3Co(SiO3)8
Na
3.00 · 7.5%
Sr
1.00 · 2.5%
V
3.00 · 7.5%
Co
1.00 · 2.5%
Si
8.00 · 20.0%
O
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-2.9157
eV/atom
Corrected total energy
-319.1340
eV
Raw total energy
-295.3591
eV

Electronic Structure

Indirect band gap
1.8131
eV
Direct band gap
1.9202
eV
DOS at Fermi level
0.0000
Total magnetisation
6.9995
μB

Additional Information

Prototype ID

ABC3D3E8F24_0_spg3

Decomposition

SrCoSi3O8 Co2SiO4 NaV(SiO3)2 Sr2CoSi2O7

Computed at

2025-01-15 14:25:55

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: agm010347330).

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 agm010347330
data_agm010347330
_cell_length_a     5.35854
_cell_length_b     8.98647
_cell_length_c     9.80793
_cell_angle_alpha  90.00000
_cell_angle_beta   105.65124
_cell_angle_gamma  90.00000
_cell_volume       454.78272
_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 0.50000 0.19592 0.00000 1.00000
  Na2 Na 0.00000 0.70366 0.50000 1.00000
  Na3 Na 0.00000 0.80285 0.00000 1.00000
  Sr1 Sr 0.50000 0.30129 0.50000 1.00000
  V1 V 0.50000 0.60330 0.00000 1.00000
  V2 V 0.00000 0.40336 0.00000 1.00000
  V3 V 0.50000 0.90460 0.50000 1.00000
  Co1 Co 0.00000 0.08879 0.50000 1.00000
  Si1 Si 0.69766 0.90980 0.21056 1.00000
  Si2 Si 0.18270 0.41071 0.71315 1.00000
  Si3 Si 0.30234 0.90980 0.78944 1.00000
  Si4 Si 0.81730 0.41071 0.28685 1.00000
  Si5 Si 0.80238 0.08585 0.79367 1.00000
  Si6 Si 0.31239 0.59463 0.28704 1.00000
  Si7 Si 0.19762 0.08585 0.20633 1.00000
  Si8 Si 0.68761 0.59463 0.71296 1.00000
  O1 O 0.69738 0.74642 0.13976 1.00000
  O2 O 0.18649 0.24990 0.64296 1.00000
  O3 O 0.30262 0.74642 0.86024 1.00000
  O4 O 0.81351 0.24990 0.35704 1.00000
  O5 O 0.80477 0.25114 0.85928 1.00000
  O6 O 0.31014 0.75268 0.36243 1.00000
  O7 O 0.19523 0.25114 0.14072 1.00000
  O8 O 0.68986 0.75268 0.63757 1.00000
  O9 O 0.40876 0.98792 0.14504 1.00000
  O10 O 0.89084 0.48761 0.65135 1.00000
  O11 O 0.59124 0.98792 0.85496 1.00000
  O12 O 0.10916 0.48761 0.34865 1.00000
  O13 O 0.09050 0.00712 0.85086 1.00000
  O14 O 0.60392 0.51414 0.34513 1.00000
  O15 O 0.90950 0.00712 0.14914 1.00000
  O16 O 0.39608 0.51414 0.65487 1.00000
  O17 O 0.77694 0.91798 0.38365 1.00000
  O18 O 0.26918 0.42450 0.88760 1.00000
  O19 O 0.22306 0.91798 0.61635 1.00000
  O20 O 0.73082 0.42450 0.11240 1.00000
  O21 O 0.71135 0.07405 0.61990 1.00000
  O22 O 0.22269 0.58367 0.11448 1.00000
  O23 O 0.28865 0.07405 0.38010 1.00000
  O24 O 0.77731 0.58367 0.88552 1.00000
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