MgV8Zn4O16

Alexandria ALEX

Alex-ID: agm005257941 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgV8Zn4O16

Alex-ID

agm005257941

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

319.82

Å³

Cell a

3.0235

Cell b

10.7065

Cell c

9.9002

α angle

90.08

β angle

91.08

γ angle

93.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgV8Zn4O16

1.00 · 3.4%

8.00 · 27.6%

4.00 · 13.8%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.2024

eV/atom

Formation energy

-2.1153

eV/atom

Corrected total energy

-220.3305

Raw total energy

-195.6379

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0215

DOS at Fermi level

0.9619

Total magnetisation

16.5740

μB

Additional Information

Prototype ID

AB4C8D16_13_spg1

Decomposition

MgV2O4 V2ZnO4 Zn

Computed at

2024-10-13 15:44:27

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: agm005257941).

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 agm005257941
data_agm005257941
_cell_length_a     3.02351
_cell_length_b     10.70647
_cell_length_c     9.90018
_cell_angle_alpha  90.08026
_cell_angle_beta   91.07921
_cell_angle_gamma  93.50601
_cell_volume       319.82197
_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 0.76586 0.75058 0.96299 1.00000
  V1 V 0.71300 0.56068 0.38956 1.00000
  V2 V 0.85233 0.08394 0.12443 1.00000
  V3 V 0.32953 0.08519 0.61418 1.00000
  V4 V 0.70270 0.41675 0.12488 1.00000
  V5 V 0.18708 0.41424 0.61591 1.00000
  V6 V 0.80703 0.93844 0.38797 1.00000
  V7 V 0.31416 0.97075 0.87462 1.00000
  V8 V 0.21145 0.52938 0.87553 1.00000
  Zn1 Zn 0.26524 0.74722 0.20113 1.00000
  Zn2 Zn 0.31720 0.24191 0.36306 1.00000
  Zn3 Zn 0.26010 0.74950 0.62642 1.00000
  Zn4 Zn 0.80322 0.24459 0.86178 1.00000
  O1 O 0.30858 0.90711 0.52882 1.00000
  O2 O 0.86373 0.12281 0.47904 1.00000
  O3 O 0.30667 0.00734 0.24630 1.00000
  O4 O 0.81398 0.93131 0.99632 1.00000
  O5 O 0.72533 0.57016 0.99824 1.00000
  O6 O 0.79948 0.25167 0.22066 1.00000
  O7 O 0.38581 0.13204 0.98405 1.00000
  O8 O 0.28402 0.25090 0.71088 1.00000
  O9 O 0.25149 0.49860 0.24812 1.00000
  O10 O 0.81026 0.02487 0.74471 1.00000
  O11 O 0.22199 0.59100 0.52689 1.00000
  O12 O 0.25870 0.75147 0.82435 1.00000
  O13 O 0.77406 0.74066 0.33767 1.00000
  O14 O 0.70794 0.48224 0.74346 1.00000
  O15 O 0.15213 0.37093 0.98772 1.00000
  O16 O 0.66110 0.38372 0.48155 1.00000

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