Sr2MgV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005288495 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr2MgV2(Si2O7)2

Alex-ID

agm005288495

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

311.46

Å³

Cell a

5.5970

Cell b

7.4567

Cell c

8.2644

α angle

101.29

β angle

110.75

γ angle

95.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2MgV2(Si2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.1760

eV/atom

Formation energy

-2.9954

eV/atom

Corrected total energy

-183.2122

Raw total energy

-170.0161

Electronic Structure

Indirect band gap

2.0423

Direct band gap

2.0743

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E14_19_spg1

Decomposition

V2SiO5 Sr2MgSi2O7 SiO2

Computed at

2023-05-09 11:30:47.003730

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: agm005288495).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005288495
data_agm005288495
_cell_length_a     5.59701
_cell_length_b     7.45674
_cell_length_c     8.26440
_cell_angle_alpha  101.29113
_cell_angle_beta   110.74557
_cell_angle_gamma  95.19912
_cell_volume       311.46217
_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 0.19617 0.33974 0.35243 1.00000
  Sr2 Sr 0.82941 0.65696 0.69183 1.00000
  Mg1 Mg 0.71820 0.93025 0.46225 1.00000
  V1 V 0.84418 0.23990 0.81733 1.00000
  V2 V 0.08675 0.83344 0.21398 1.00000
  Si1 Si 0.36978 0.48921 0.80629 1.00000
  Si2 Si 0.66315 0.53874 0.22932 1.00000
  Si3 Si 0.58316 0.09281 0.17934 1.00000
  Si4 Si 0.37058 0.91804 0.75208 1.00000
  O1 O 0.64525 0.32233 0.25490 1.00000
  O2 O 0.37498 0.69132 0.74510 1.00000
  O3 O 0.50009 0.53195 0.02178 1.00000
  O4 O 0.46508 0.03120 0.96370 1.00000
  O5 O 0.06718 0.38672 0.71874 1.00000
  O6 O 0.54718 0.65459 0.36516 1.00000
  O7 O 0.85428 0.01881 0.27811 1.00000
  O8 O 0.59728 0.98380 0.67980 1.00000
  O9 O 0.02407 0.74358 0.99195 1.00000
  O10 O 0.01618 0.24948 0.03972 1.00000
  O11 O 0.40915 0.03310 0.29216 1.00000
  O12 O 0.07661 0.93473 0.63945 1.00000
  O13 O 0.54446 0.38082 0.71032 1.00000
  O14 O 0.97100 0.61885 0.29843 1.00000

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