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Sr2MgV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005245765 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Sr2MgV2(Si2O7)2
Alex-ID
agm005245765
Elements
5
Sites
23
Space group
Pm (#6)
Crystal system
monoclinic
Volume
301.63
ų
Cell a
7.3436
Å
Cell b
5.6492
Å
Cell c
7.5479
Å
α angle
74.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgV2(Si2O7)2
Sr
2.00 · 8.7%
Mg
1.00 · 4.3%
V
2.00 · 8.7%
Si
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-2.9438
eV/atom
Corrected total energy
-182.0251
eV
Raw total energy
-168.8290
eV

Electronic Structure

Indirect band gap
0.2269
eV
Direct band gap
0.2949
eV
DOS at Fermi level
3.0655
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D4E14_11_spg6

Decomposition

V2SiO5 Sr2MgSi2O7 SiO2

Computed at

2023-05-09 11:56:26.192945

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: agm005245765).

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 agm005245765
data_agm005245765
_cell_length_a     7.34362
_cell_length_b     5.64924
_cell_length_c     7.54794
_cell_angle_alpha  74.42133
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.62923
_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
  Sr1 Sr 0.00000 0.86192 0.35378 1.00000
  Sr2 Sr 0.50000 0.11715 0.63117 1.00000
  Mg1 Mg 0.00000 0.71839 0.93970 1.00000
  V1 V 0.00000 0.15544 0.74257 1.00000
  V2 V 0.50000 0.90523 0.21865 1.00000
  Si1 Si 0.71805 0.57341 0.77912 1.00000
  Si2 Si 0.77345 0.40234 0.22790 1.00000
  Si3 Si 0.22655 0.40234 0.22790 1.00000
  Si4 Si 0.28195 0.57341 0.77912 1.00000
  O1 O 0.00000 0.38923 0.28771 1.00000
  O2 O 0.50000 0.63174 0.76479 1.00000
  O3 O 0.78333 0.48016 0.00000 1.00000
  O4 O 0.21667 0.48016 0.00000 1.00000
  O5 O 0.81791 0.83701 0.70847 1.00000
  O6 O 0.68853 0.63613 0.28736 1.00000
  O7 O 0.31476 0.13086 0.31222 1.00000
  O8 O 0.23291 0.36924 0.67584 1.00000
  O9 O 0.50000 0.01200 0.99434 1.00000
  O10 O 0.00000 0.99644 0.02714 1.00000
  O11 O 0.31147 0.63613 0.28736 1.00000
  O12 O 0.18209 0.83701 0.70847 1.00000
  O13 O 0.76709 0.36924 0.67584 1.00000
  O14 O 0.68524 0.13086 0.31222 1.00000
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