MgV2(BiO5)2

Alexandria ALEX

Alex-ID: agm005257401 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

MgV2(BiO5)2

Alex-ID

agm005257401

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

502.86

Å³

Cell a

11.5879

Cell b

5.3743

Cell c

8.8602

α angle

65.69

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgV2(BiO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.1354

eV/atom

Formation energy

-2.0378

eV/atom

Corrected total energy

-215.4855

Raw total energy

-194.7117

Electronic Structure

Indirect band gap

0.9136

Direct band gap

0.9136

DOS at Fermi level

-0.1218

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D10_99_spg4

Decomposition

VBiO4 MgVBiO5 MgO8

Computed at

2023-05-14 09:39:26.909061

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: agm005257401).

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 agm005257401
data_agm005257401
_cell_length_a     11.58791
_cell_length_b     5.37426
_cell_length_c     8.86022
_cell_angle_alpha  65.69036
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.85785
_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
  Mg1 Mg 0.89451 0.15961 0.39690 1.00000
  Mg2 Mg 0.39451 0.84039 0.60310 1.00000
  V1 V 0.35196 0.53609 0.31885 1.00000
  V2 V 0.65759 0.98187 0.20263 1.00000
  V3 V 0.85196 0.46391 0.68115 1.00000
  V4 V 0.15759 0.01813 0.79737 1.00000
  Bi1 Bi 0.93176 0.90819 0.08307 1.00000
  Bi2 Bi 0.09741 0.68431 0.42371 1.00000
  Bi3 Bi 0.59741 0.31569 0.57629 1.00000
  Bi4 Bi 0.43176 0.09181 0.91693 1.00000
  O1 O 0.90211 0.29754 0.89245 1.00000
  O2 O 0.05489 0.79877 0.94525 1.00000
  O3 O 0.83217 0.24494 0.58621 1.00000
  O4 O 0.46711 0.45965 0.70552 1.00000
  O5 O 0.71476 0.56876 0.68632 1.00000
  O6 O 0.74218 0.15388 0.28301 1.00000
  O7 O 0.43709 0.24404 0.44152 1.00000
  O8 O 0.55489 0.20123 0.05475 1.00000
  O9 O 0.50368 0.92632 0.76730 1.00000
  O10 O 0.40211 0.70246 0.10755 1.00000
  O11 O 0.24218 0.84612 0.71699 1.00000
  O12 O 0.08296 0.26807 0.64183 1.00000
  O13 O 0.58296 0.73193 0.35817 1.00000
  O14 O 0.21476 0.43124 0.31368 1.00000
  O15 O 0.96711 0.54035 0.29448 1.00000
  O16 O 0.00368 0.07368 0.23270 1.00000
  O17 O 0.25128 0.17508 0.89462 1.00000
  O18 O 0.93708 0.75596 0.55848 1.00000
  O19 O 0.33217 0.75506 0.41379 1.00000
  O20 O 0.75128 0.82492 0.10538 1.00000

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