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CaVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005288350 · Space group: P1 (#1)

Basic Information

Formula
CaVFe(P2O7)2
Alex-ID
agm005288350
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
293.58
ų
Cell a
4.9610
Å
Cell b
7.0815
Å
Cell c
8.7031
Å
α angle
84.81
°
β angle
86.07
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaVFe(P2O7)2
Ca
1.00 · 4.8%
V
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-2.6893
eV/atom
Corrected total energy
-167.1123
eV
Raw total energy
-152.8652
eV

Electronic Structure

Indirect band gap
1.0868
eV
Direct band gap
1.0876
eV
DOS at Fermi level
-0.0300
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCD4E14_12_spg1

Decomposition

CaV2(P2O7)2 Fe3(P2O7)2 Ca2P2O7 VP2O7

Computed at

2023-05-08 19:39:08.497819

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: agm005288350).

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 agm005288350
data_agm005288350
_cell_length_a     4.96099
_cell_length_b     7.08147
_cell_length_c     8.70308
_cell_angle_alpha  84.81004
_cell_angle_beta   86.07378
_cell_angle_gamma  74.83789
_cell_volume       293.57607
_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 0.34148 0.00657 0.12838 1.00000
  V1 V 0.20210 0.28575 0.51861 1.00000
  Fe1 Fe 0.81393 0.66270 0.97271 1.00000
  P1 P 0.35728 0.50058 0.19941 1.00000
  P2 P 0.27014 0.88143 0.75886 1.00000
  P3 P 0.77705 0.12996 0.30366 1.00000
  P4 P 0.59736 0.49371 0.68907 1.00000
  O1 O 0.05556 0.17391 0.33670 1.00000
  O2 O 0.16945 0.06636 0.64665 1.00000
  O3 O 0.13973 0.48215 0.09263 1.00000
  O4 O 0.26158 0.49369 0.37232 1.00000
  O5 O 0.35752 0.39484 0.67505 1.00000
  O6 O 0.58126 0.11999 0.44425 1.00000
  O7 O 0.60536 0.30038 0.18093 1.00000
  O8 O 0.46723 0.72705 0.64625 1.00000
  O9 O 0.44723 0.92166 0.88320 1.00000
  O10 O 0.49467 0.66971 0.15691 1.00000
  O11 O 0.69884 0.46384 0.85085 1.00000
  O12 O 0.82375 0.43612 0.55972 1.00000
  O13 O 0.84481 0.95707 0.20179 1.00000
  O14 O 0.02705 0.80488 0.82361 1.00000
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