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K4MgV6O16

Alexandria ALEX

Alex-ID: agm005234840 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K4MgV6O16
Alex-ID
agm005234840
Elements
4
Sites
27
Space group
P1 (#1)
Crystal system
triclinic
Volume
443.70
ų
Cell a
5.5082
Å
Cell b
8.9682
Å
Cell c
9.0072
Å
α angle
94.05
°
β angle
88.64
°
γ angle
89.63
°

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
0.0677
eV/atom
Formation energy
-2.4391
eV/atom
Corrected total energy
-205.9011
eV
Raw total energy
-184.5725
eV

Electronic Structure

Indirect band gap
0.8882
eV
Direct band gap
0.8965
eV
DOS at Fermi level
-0.1329
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C6D16_16_spg1

Decomposition

K3V3O8 K2V3O8 K2MgV2O7 V3O5

Computed at

2023-05-11 08:57:51.703904

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: agm005234840).

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 agm005234840
data_agm005234840
_cell_length_a     5.50825
_cell_length_b     8.96820
_cell_length_c     9.00716
_cell_angle_alpha  94.04866
_cell_angle_beta   88.64345
_cell_angle_gamma  89.63478
_cell_volume       443.69608
_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 0.82199 0.65554 0.80699 1.00000
  K2 K 0.86902 0.74896 0.41709 1.00000
  K3 K 0.82098 0.14564 0.71630 1.00000
  K4 K 0.78586 0.31950 0.13936 1.00000
  Mg1 Mg 0.86852 0.95594 0.15191 1.00000
  V1 V 0.36413 0.86480 0.64099 1.00000
  V2 V 0.32886 0.38520 0.86049 1.00000
  V3 V 0.34294 0.10650 0.35539 1.00000
  V4 V 0.41736 0.67803 0.13472 1.00000
  V5 V 0.33510 0.02170 0.99486 1.00000
  V6 V 0.31564 0.49012 0.49399 1.00000
  O1 O 0.01759 0.49858 0.52398 1.00000
  O2 O 0.01256 0.07014 0.99789 1.00000
  O3 O 0.45677 0.53616 0.98231 1.00000
  O4 O 0.47253 0.99198 0.50962 1.00000
  O5 O 0.21101 0.81267 0.09099 1.00000
  O6 O 0.04600 0.04255 0.33319 1.00000
  O7 O 0.06076 0.87246 0.65641 1.00000
  O8 O 0.02552 0.39438 0.87571 1.00000
  O9 O 0.33934 0.59278 0.29587 1.00000
  O10 O 0.43002 0.40477 0.67790 1.00000
  O11 O 0.44410 0.21948 0.91768 1.00000
  O12 O 0.48579 0.91052 0.81720 1.00000
  O13 O 0.52573 0.05571 0.18011 1.00000
  O14 O 0.70098 0.75515 0.14880 1.00000
  O15 O 0.40212 0.30344 0.38639 1.00000
  O16 O 0.46011 0.68158 0.57958 1.00000
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