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CaVP2O7

Alexandria ALEX

Alex-ID: agm003275083 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaVP2O7
Alex-ID
agm003275083
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.05
ų
Cell a
6.7616
Å
Cell b
6.6717
Å
Cell c
6.5843
Å
α angle
82.67
°
β angle
86.97
°
γ angle
65.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaVP2O7
Ca
2.00 · 9.1%
V
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.9035
eV/atom
Corrected total energy
-177.1729
eV
Raw total energy
-163.9768
eV

Electronic Structure

Indirect band gap
2.8464
eV
Direct band gap
2.9479
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D7_44_spg2

Decomposition

Ca2VP3O11 CaV2(P2O7)2 CaV2P2O9 VP

Computed at

2022-01-14 10:09:17

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: agm003275083).

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 agm003275083
data_agm003275083
_cell_length_a     6.76159
_cell_length_b     6.67166
_cell_length_c     6.58435
_cell_angle_alpha  82.67146
_cell_angle_beta   86.96516
_cell_angle_gamma  65.96030
_cell_volume       269.04766
_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
  Ca1 Ca 0.32383 0.72978 0.63609 1.00000
  Ca2 Ca 0.67617 0.27022 0.36391 1.00000
  V1 V 0.27346 0.10263 0.15235 1.00000
  V2 V 0.72654 0.89737 0.84765 1.00000
  P1 P 0.17404 0.64071 0.12940 1.00000
  P2 P 0.82596 0.35929 0.87060 1.00000
  P3 P 0.24705 0.23153 0.64759 1.00000
  P4 P 0.75295 0.76847 0.35241 1.00000
  O1 O 0.07925 0.74344 0.91426 1.00000
  O2 O 0.92075 0.25656 0.08574 1.00000
  O3 O 0.23974 0.79232 0.23825 1.00000
  O4 O 0.76026 0.20768 0.76175 1.00000
  O5 O 0.34565 0.40323 0.13168 1.00000
  O6 O 0.65435 0.59677 0.86831 1.00000
  O7 O 0.64067 0.61794 0.42987 1.00000
  O8 O 0.35933 0.38206 0.57013 1.00000
  O9 O 0.20909 0.10781 0.48196 1.00000
  O10 O 0.79091 0.89219 0.51804 1.00000
  O11 O 0.02091 0.39342 0.73339 1.00000
  O12 O 0.97909 0.60658 0.26661 1.00000
  O13 O 0.63438 0.94612 0.17226 1.00000
  O14 O 0.36562 0.05388 0.82774 1.00000
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