MgV6(HO3)6

Alexandria ALEX

Alex-ID: agm005236647 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgV6(HO3)6

Alex-ID

agm005236647

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

381.65

Å³

Cell a

5.6366

Cell b

8.9343

Cell c

7.7264

α angle

88.30

β angle

100.95

γ angle

92.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgV6(HO3)6

1.00 · 3.2%

6.00 · 19.4%

18.00 · 58.1%

Energy & Stability

Energy above hull

0.0525

eV/atom

Formation energy

-2.0881

eV/atom

Corrected total energy

-229.7241

Raw total energy

-206.9908

Electronic Structure

Indirect band gap

1.3074

Direct band gap

1.3074

DOS at Fermi level

-0.0017

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB6C6D18_11_spg1

Decomposition

MgV2O6 V4O9 H2O

Computed at

2024-10-18 16:27:48

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: agm005236647).

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 agm005236647
data_agm005236647
_cell_length_a     5.63663
_cell_length_b     8.93425
_cell_length_c     7.72638
_cell_angle_alpha  88.30179
_cell_angle_beta   100.95433
_cell_angle_gamma  92.07676
_cell_volume       381.64977
_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 0.31746 0.72040 0.42291 1.00000
  V1 V 0.42767 0.44335 0.15575 1.00000
  V2 V 0.57663 0.93721 0.82052 1.00000
  V3 V 0.57041 0.56744 0.81391 1.00000
  V4 V 0.42354 0.06721 0.15600 1.00000
  V5 V 0.89427 0.25911 0.00030 1.00000
  V6 V 0.10283 0.74831 0.97122 1.00000
  H1 H 0.96973 0.61933 0.61638 1.00000
  H2 H 0.29029 0.15897 0.59225 1.00000
  H3 H 0.05952 0.24972 0.64842 1.00000
  H4 H 0.28037 0.34008 0.57580 1.00000
  H5 H 0.86045 0.61441 0.41177 1.00000
  H6 H 0.50480 0.98863 0.46340 1.00000
  O1 O 0.64916 0.41351 0.00274 1.00000
  O2 O 0.37169 0.89487 0.98431 1.00000
  O3 O 0.34905 0.59421 0.96853 1.00000
  O4 O 0.63748 0.10201 0.99576 1.00000
  O5 O 0.12732 0.39273 0.14644 1.00000
  O6 O 0.87846 0.89832 0.84772 1.00000
  O7 O 0.87906 0.61308 0.81835 1.00000
  O8 O 0.12486 0.10453 0.10578 1.00000
  O9 O 0.52764 0.24205 0.24764 1.00000
  O10 O 0.45998 0.75519 0.70388 1.00000
  O11 O 0.93486 0.27048 0.79475 1.00000
  O12 O 0.07315 0.73776 0.18111 1.00000
  O13 O 0.51933 0.56396 0.32242 1.00000
  O14 O 0.48635 0.05175 0.64268 1.00000
  O15 O 0.46351 0.46209 0.64290 1.00000
  O16 O 0.47305 0.93205 0.34747 1.00000
  O17 O 0.17001 0.24519 0.55472 1.00000
  O18 O 0.00958 0.63701 0.49727 1.00000

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