Navigation

HEAS Data Platform · Materials Science Database

K2VPCO7

Alexandria ALEX

Alex-ID: agm010900192 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K2VPCO7
Alex-ID
agm010900192
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
359.75
ų
Cell a
6.5276
Å
Cell b
5.6640
Å
Cell c
9.7303
Å
α angle
89.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2VPCO7
K
4.00 · 16.7%
V
2.00 · 8.3%
P
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4556
eV/atom
Corrected total energy
-180.2629
eV
Raw total energy
-167.0669
eV

Electronic Structure

Indirect band gap
2.0193
eV
Direct band gap
2.1342
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E7_17_spg4

Decomposition

K2VPCO7

Computed at

2024-05-03 17:37:22.358118

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: agm010900192).

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 agm010900192
data_agm010900192
_cell_length_a     6.52764
_cell_length_b     5.66397
_cell_length_c     9.73028
_cell_angle_alpha  89.72247
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.74702
_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 0.76288 0.74774 0.93496 1.00000
  K2 K 0.26288 0.25226 0.06504 1.00000
  K3 K 0.55368 0.25170 0.70974 1.00000
  K4 K 0.05368 0.74830 0.29026 1.00000
  V1 V 0.24294 0.74690 0.65284 1.00000
  V2 V 0.74294 0.25310 0.34716 1.00000
  P1 P 0.74814 0.75301 0.56848 1.00000
  P2 P 0.24814 0.24699 0.43152 1.00000
  C1 C 0.24324 0.75479 0.90930 1.00000
  C2 C 0.74324 0.24521 0.09070 1.00000
  O1 O 0.72139 0.24463 0.96094 1.00000
  O2 O 0.22139 0.75537 0.03906 1.00000
  O3 O 0.26211 0.55833 0.83808 1.00000
  O4 O 0.76211 0.44167 0.16192 1.00000
  O5 O 0.24330 0.94893 0.83433 1.00000
  O6 O 0.74330 0.05107 0.16567 1.00000
  O7 O 0.93556 0.74289 0.66726 1.00000
  O8 O 0.43556 0.25711 0.33274 1.00000
  O9 O 0.55836 0.75237 0.66624 1.00000
  O10 O 0.05836 0.24763 0.33376 1.00000
  O11 O 0.24664 0.46553 0.52489 1.00000
  O12 O 0.74664 0.53447 0.47511 1.00000
  O13 O 0.75398 0.98378 0.48402 1.00000
  O14 O 0.25398 0.01622 0.51598 1.00000
Get direct link