Navigation

HEAS Data Platform · Materials Science Database

VCdPO7

Alexandria ALEX

Alex-ID: agm005274637 · Space group: P2_1 (#4)

Basic Information

Formula
VCdPO7
Alex-ID
agm005274637
Elements
4
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
278.01
ų
Cell a
7.0390
Å
Cell b
5.5313
Å
Cell c
7.4624
Å
α angle
73.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCdPO7
V
2.00 · 10.0%
Cd
2.00 · 10.0%
P
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2215
eV/atom
Formation energy
-1.9330
eV/atom
Corrected total energy
-138.9782
eV
Raw total energy
-125.7821
eV

Electronic Structure

Indirect band gap
0.3451
eV
Direct band gap
0.3451
eV
DOS at Fermi level
0.8101
Total magnetisation
4.0605
μB

Additional Information

Prototype ID

ABCD7_41_spg4

Decomposition

V2CdO6 VPO5 Cd2P2O7 V2CdO10

Computed at

2023-05-08 13:40:51.503979

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: agm005274637).

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 agm005274637
data_agm005274637
_cell_length_a     7.03902
_cell_length_b     5.53132
_cell_length_c     7.46242
_cell_angle_alpha  73.10545
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.01015
_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
  V1 V 0.47396 0.45063 0.04067 1.00000
  V2 V 0.97396 0.54937 0.95933 1.00000
  Cd1 Cd 0.00030 0.00573 0.50356 1.00000
  Cd2 Cd 0.50030 0.99427 0.49644 1.00000
  P1 P 0.25055 0.44358 0.65720 1.00000
  P2 P 0.75055 0.55642 0.34280 1.00000
  O1 O 0.24578 0.71694 0.52812 1.00000
  O2 O 0.74578 0.28306 0.47188 1.00000
  O3 O 0.43261 0.16178 0.18030 1.00000
  O4 O 0.93261 0.83822 0.81970 1.00000
  O5 O 0.25481 0.24415 0.55045 1.00000
  O6 O 0.75481 0.75585 0.44955 1.00000
  O7 O 0.01381 0.22056 0.18165 1.00000
  O8 O 0.51381 0.77944 0.81835 1.00000
  O9 O 0.43561 0.39936 0.78340 1.00000
  O10 O 0.93561 0.60064 0.21660 1.00000
  O11 O 0.07024 0.39137 0.78508 1.00000
  O12 O 0.57024 0.60863 0.21492 1.00000
  O13 O 0.24852 0.60085 0.01581 1.00000
  O14 O 0.74852 0.39915 0.98419 1.00000
Get direct link