MgV6(HO3)6

Alexandria ALEX

Alex-ID: agm005274630 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgV6(HO3)6

Alex-ID

agm005274630

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

369.09

Å³

Cell a

5.1845

Cell b

8.0758

Cell c

9.2112

α angle

91.09

β angle

90.73

γ angle

106.79

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

0.0615

eV/atom

Formation energy

-2.0791

eV/atom

Corrected total energy

-229.4459

Raw total energy

-206.7127

Electronic Structure

Indirect band gap

1.2500

Direct band gap

1.2704

DOS at Fermi level

-0.0058

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB6C6D18_4_spg1

Decomposition

MgV2O6 V4O9 H2O

Computed at

2023-05-15 10:00:36.329201

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: agm005274630).

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 agm005274630
data_agm005274630
_cell_length_a     5.18454
_cell_length_b     8.07581
_cell_length_c     9.21117
_cell_angle_alpha  91.09262
_cell_angle_beta   90.73213
_cell_angle_gamma  106.79148
_cell_volume       369.08751
_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 0.86279 0.63933 0.57689 1.00000
  V1 V 0.32270 0.85158 0.42223 1.00000
  V2 V 0.68574 0.16826 0.95358 1.00000
  V3 V 0.69111 0.18877 0.54659 1.00000
  V4 V 0.32201 0.82070 0.05664 1.00000
  V5 V 0.87846 0.92035 0.24753 1.00000
  V6 V 0.14023 0.05401 0.74713 1.00000
  H1 H 0.52442 0.40854 0.16197 1.00000
  H2 H 0.42777 0.57619 0.24521 1.00000
  H3 H 0.52149 0.42134 0.34062 1.00000
  H4 H 0.40136 0.57787 0.65500 1.00000
  H5 H 0.54665 0.36539 0.75557 1.00000
  H6 H 0.51685 0.60983 0.81636 1.00000
  O1 O 0.67844 0.02927 0.39226 1.00000
  O2 O 0.35519 0.99247 0.91042 1.00000
  O3 O 0.35978 0.02569 0.57587 1.00000
  O4 O 0.67392 0.00203 0.10100 1.00000
  O5 O 0.92040 0.77453 0.38839 1.00000
  O6 O 0.00556 0.18236 0.89497 1.00000
  O7 O 0.00302 0.20438 0.61694 1.00000
  O8 O 0.97555 0.78713 0.09754 1.00000
  O9 O 0.42590 0.75288 0.24113 1.00000
  O10 O 0.56056 0.24292 0.75733 1.00000
  O11 O 0.18219 0.05811 0.27293 1.00000
  O12 O 0.92667 0.85748 0.71073 1.00000
  O13 O 0.27293 0.67695 0.53522 1.00000
  O14 O 0.68151 0.34461 0.04608 1.00000
  O15 O 0.69632 0.38965 0.48492 1.00000
  O16 O 0.34795 0.65724 0.95605 1.00000
  O17 O 0.42796 0.44401 0.24937 1.00000
  O18 O 0.54270 0.55429 0.72135 1.00000

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