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K4MgV6O16

Alexandria ALEX

Alex-ID: agm005223576 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
K4MgV6O16
Alex-ID
agm005223576
Elements
4
Sites
27
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
468.81
ų
Cell a
9.1554
Å
Cell b
9.1554
Å
Cell c
5.5991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4MgV6O16
K
4.00 · 14.8%
Mg
1.00 · 3.7%
V
6.00 · 22.2%
O
16.00 · 59.3%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-2.3652
eV/atom
Corrected total energy
-203.9072
eV
Raw total energy
-182.5786
eV

Electronic Structure

Indirect band gap
1.0738
eV
Direct band gap
1.0738
eV
DOS at Fermi level
-0.0228
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C6D16_15_spg35

Decomposition

K3V3O8 K2V3O8 K2MgV2O7 V3O5

Computed at

2023-05-11 01:57:14.811980

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: agm005223576).

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 agm005223576
data_agm005223576
_cell_length_a     9.15541
_cell_length_b     9.15541
_cell_length_c     5.59910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.67236
_cell_volume       468.81404
_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
  K1 K 0.28128 0.71872 0.79206 1.00000
  K2 K 0.17529 0.17529 0.83155 1.00000
  K3 K 0.82471 0.82471 0.83155 1.00000
  K4 K 0.71872 0.28128 0.79206 1.00000
  Mg1 Mg 0.50000 0.50000 0.89025 1.00000
  V1 V 0.12602 0.87398 0.33865 1.00000
  V2 V 0.63731 0.63731 0.38630 1.00000
  V3 V 0.87398 0.12602 0.33865 1.00000
  V4 V 0.36269 0.36269 0.38630 1.00000
  V5 V 0.00000 0.50000 0.36142 1.00000
  V6 V 0.50000 0.00000 0.36142 1.00000
  O1 O 0.50000 0.00000 0.06719 1.00000
  O2 O 0.00000 0.50000 0.06719 1.00000
  O3 O 0.50000 0.50000 0.54256 1.00000
  O4 O 0.00000 0.00000 0.47204 1.00000
  O5 O 0.37262 0.37262 0.06185 1.00000
  O6 O 0.88260 0.11740 0.04027 1.00000
  O7 O 0.11740 0.88260 0.04027 1.00000
  O8 O 0.62738 0.62738 0.06185 1.00000
  O9 O 0.42421 0.18853 0.47801 1.00000
  O10 O 0.57579 0.81147 0.47801 1.00000
  O11 O 0.81147 0.57579 0.47801 1.00000
  O12 O 0.08068 0.70031 0.44648 1.00000
  O13 O 0.91932 0.29969 0.44648 1.00000
  O14 O 0.18853 0.42421 0.47801 1.00000
  O15 O 0.70031 0.08068 0.44648 1.00000
  O16 O 0.29969 0.91932 0.44648 1.00000
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