Ba2MgV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005227878 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2MgV2(Si2O7)2

Alex-ID

agm005227878

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

321.15

Å³

Cell a

5.6045

Cell b

7.4131

Cell c

8.1467

α angle

89.21

β angle

107.89

γ angle

94.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2MgV2(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

0.0969

eV/atom

Formation energy

-3.0633

eV/atom

Corrected total energy

-185.2392

Raw total energy

-172.0432

Electronic Structure

Indirect band gap

1.4911

Direct band gap

1.5152

DOS at Fermi level

-0.0001

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E14_16_spg1

Decomposition

BaMgSi3O8 BaSiO3 V2O3

Computed at

2023-05-09 10:10:46.471001

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: agm005227878).

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 agm005227878
data_agm005227878
_cell_length_a     5.60446
_cell_length_b     7.41311
_cell_length_c     8.14666
_cell_angle_alpha  89.20699
_cell_angle_beta   107.88549
_cell_angle_gamma  94.37470
_cell_volume       321.15278
_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
  Ba1 Ba 0.18237 0.25748 0.37088 1.00000
  Ba2 Ba 0.77895 0.74586 0.54248 1.00000
  Mg1 Mg 0.82027 0.35919 0.81718 1.00000
  V1 V 0.04990 0.03660 0.89530 1.00000
  V2 V 0.11049 0.75033 0.19917 1.00000
  Si1 Si 0.60191 0.46989 0.17339 1.00000
  Si2 Si 0.37173 0.53569 0.76646 1.00000
  Si3 Si 0.59718 0.03032 0.19934 1.00000
  Si4 Si 0.44995 0.97378 0.78437 1.00000
  O1 O 0.39522 0.56454 0.23856 1.00000
  O2 O 0.07425 0.48538 0.71690 1.00000
  O3 O 0.39777 0.94307 0.29536 1.00000
  O4 O 0.17108 0.04169 0.68612 1.00000
  O5 O 0.54832 0.47284 0.96165 1.00000
  O6 O 0.46074 0.00439 0.98892 1.00000
  O7 O 0.03781 0.23998 0.01834 1.00000
  O8 O 0.99183 0.79859 0.96742 1.00000
  O9 O 0.62220 0.25336 0.23983 1.00000
  O10 O 0.43210 0.75670 0.74147 1.00000
  O11 O 0.88764 0.55939 0.27016 1.00000
  O12 O 0.51640 0.44907 0.64450 1.00000
  O13 O 0.86694 0.94567 0.26923 1.00000
  O14 O 0.68434 0.07621 0.73639 1.00000

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