MgV8Zn4O16

Alexandria ALEX

Alex-ID: agm005265644 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgV8Zn4O16

Alex-ID

agm005265644

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

337.02

Å³

Cell a

3.1322

Cell b

10.8226

Cell c

10.0727

α angle

95.57

β angle

82.66

γ angle

89.99

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

0.1824

eV/atom

Formation energy

-2.1353

eV/atom

Corrected total energy

-220.9112

Raw total energy

-196.2185

Electronic Structure

Indirect band gap

0.3590

Direct band gap

0.3590

DOS at Fermi level

0.4200

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

AB4C8D16_14_spg1

Decomposition

MgV2O4 V2ZnO4 Zn

Computed at

2024-10-13 13:19:26

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: agm005265644).

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 agm005265644
data_agm005265644
_cell_length_a     3.13218
_cell_length_b     10.82258
_cell_length_c     10.07272
_cell_angle_alpha  95.57236
_cell_angle_beta   82.65723
_cell_angle_gamma  89.98662
_cell_volume       337.02015
_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 0.90603 0.18601 0.98613 1.00000
  V1 V 0.63912 0.57569 0.36835 1.00000
  V2 V 0.81225 0.03502 0.17641 1.00000
  V3 V 0.06647 0.08466 0.63300 1.00000
  V4 V 0.83686 0.42778 0.09402 1.00000
  V5 V 0.04529 0.44399 0.58612 1.00000
  V6 V 0.66366 0.91741 0.41656 1.00000
  V7 V 0.45021 0.93143 0.90981 1.00000
  V8 V 0.43123 0.61779 0.87759 1.00000
  Zn1 Zn 0.21642 0.78026 0.17703 1.00000
  Zn2 Zn 0.28136 0.30853 0.30523 1.00000
  Zn3 Zn 0.04794 0.75356 0.64671 1.00000
  Zn4 Zn 0.48333 0.32936 0.78657 1.00000
  O1 O 0.11287 0.89425 0.54326 1.00000
  O2 O 0.61436 0.08838 0.52366 1.00000
  O3 O 0.24424 0.95873 0.28643 1.00000
  O4 O 0.94398 0.86388 0.02840 1.00000
  O5 O 0.89036 0.58498 0.97957 1.00000
  O6 O 0.82631 0.24513 0.20456 1.00000
  O7 O 0.38179 0.07703 0.04455 1.00000
  O8 O 0.02931 0.27758 0.67809 1.00000
  O9 O 0.25280 0.49899 0.23807 1.00000
  O10 O 0.96591 0.03045 0.81793 1.00000
  O11 O 0.06543 0.61031 0.50508 1.00000
  O12 O 0.49459 0.76732 0.77843 1.00000
  O13 O 0.67755 0.73852 0.29224 1.00000
  O14 O 0.50601 0.50053 0.71628 1.00000
  O15 O 0.39778 0.32002 0.97514 1.00000
  O16 O 0.57071 0.40240 0.45605 1.00000

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