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MgV4Ni3O14

Alexandria ALEX

Alex-ID: agm020990987 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgV4Ni3O14
Alex-ID
agm020990987
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
305.93
ų
Cell a
5.6492
Å
Cell b
5.6681
Å
Cell c
10.2886
Å
α angle
104.46
°
β angle
104.14
°
γ angle
94.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV4Ni3O14
Mg
1.00 · 4.5%
V
4.00 · 18.2%
Ni
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-2.0628
eV/atom
Corrected total energy
-170.2176
eV
Raw total energy
-147.1656
eV

Electronic Structure

Indirect band gap
2.6173
eV
Direct band gap
2.6331
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9302
μB

Additional Information

Prototype ID

AB3C4D14_11_spg1

Decomposition

V2Ni2O7 Mg2V2O7

Computed at

2024-11-10 17:28:35.041426

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: agm020990987).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm020990987
data_agm020990987
_cell_length_a     5.64921
_cell_length_b     5.66807
_cell_length_c     10.28858
_cell_angle_alpha  104.45895
_cell_angle_beta   104.13634
_cell_angle_gamma  94.48751
_cell_volume       305.92729
_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 0.90483 0.75699 0.02204 1.00000
  V1 V 0.49764 0.03687 0.21014 1.00000
  V2 V 0.96808 0.50282 0.29100 1.00000
  V3 V 0.49940 0.96048 0.78900 1.00000
  V4 V 0.03828 0.49640 0.71080 1.00000
  Ni1 Ni 0.24879 0.09843 0.47958 1.00000
  Ni2 Ni 0.09568 0.25182 0.97911 1.00000
  Ni3 Ni 0.75140 0.90065 0.52004 1.00000
  O1 O 0.98516 0.79933 0.39757 1.00000
  O2 O 0.20316 0.02246 0.10312 1.00000
  O3 O 0.01304 0.20160 0.60035 1.00000
  O4 O 0.79433 0.99069 0.89880 1.00000
  O5 O 0.48963 0.97364 0.36771 1.00000
  O6 O 0.03213 0.51330 0.13419 1.00000
  O7 O 0.50655 0.01879 0.63005 1.00000
  O8 O 0.96513 0.48822 0.86600 1.00000
  O9 O 0.65845 0.34473 0.25013 1.00000
  O10 O 0.35249 0.64752 0.75377 1.00000
  O11 O 0.16411 0.34584 0.37544 1.00000
  O12 O 0.64768 0.83471 0.12369 1.00000
  O13 O 0.85060 0.66173 0.62835 1.00000
  O14 O 0.33342 0.15298 0.86911 1.00000
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