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NaSrMgV(SiO3)4

Alexandria ALEX

Alex-ID: agm010459472 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NaSrMgV(SiO3)4
Alex-ID
agm010459472
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
232.49
ų
Cell a
6.7349
Å
Cell b
6.7349
Å
Cell c
5.3482
Å
α angle
78.32
°
β angle
78.32
°
γ angle
85.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrMgV(SiO3)4
Na
1.00 · 5.0%
Sr
1.00 · 5.0%
Mg
1.00 · 5.0%
V
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-3.1349
eV/atom
Corrected total energy
-157.6112
eV
Raw total energy
-147.5017
eV

Electronic Structure

Indirect band gap
2.2570
eV
Direct band gap
2.2713
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

SrMgSi3O8 Sr2MgSi2O7 Mg2SiO4 NaV(SiO3)2

Computed at

2024-04-08 06:11:35

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: agm010459472).

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 agm010459472
data_agm010459472
_cell_length_a     6.73485
_cell_length_b     6.73485
_cell_length_c     5.34824
_cell_angle_alpha  78.32441
_cell_angle_beta   78.32441
_cell_angle_gamma  85.62382
_cell_volume       232.49398
_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 0.30041 0.69959 0.50000 1.00000
  Sr1 Sr 0.69427 0.30573 0.00000 1.00000
  Mg1 Mg 0.90716 0.09284 0.50000 1.00000
  V1 V 0.09997 0.90003 0.00000 1.00000
  Si1 Si 0.37575 0.19590 0.53418 1.00000
  Si2 Si 0.80410 0.62425 0.46582 1.00000
  Si3 Si 0.62216 0.80383 0.97207 1.00000
  Si4 Si 0.19617 0.37784 0.02793 1.00000
  O1 O 0.36412 0.33645 0.76233 1.00000
  O2 O 0.66355 0.63588 0.23767 1.00000
  O3 O 0.64247 0.66885 0.73735 1.00000
  O4 O 0.33115 0.35753 0.26265 1.00000
  O5 O 0.60467 0.11139 0.45735 1.00000
  O6 O 0.88861 0.39533 0.54265 1.00000
  O7 O 0.39330 0.89112 0.04955 1.00000
  O8 O 0.10888 0.60670 0.95045 1.00000
  O9 O 0.19276 0.03438 0.62402 1.00000
  O10 O 0.96562 0.80724 0.37598 1.00000
  O11 O 0.80713 0.96226 0.89280 1.00000
  O12 O 0.03774 0.19287 0.10720 1.00000
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