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CaVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005287115 · Space group: P1 (#1)

Basic Information

Formula
CaVFe(P2O7)2
Alex-ID
agm005287115
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
276.02
ų
Cell a
4.9080
Å
Cell b
7.1889
Å
Cell c
8.1801
Å
α angle
89.84
°
β angle
90.36
°
γ angle
106.99
°

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
0.0123
eV/atom
Formation energy
-2.7336
eV/atom
Corrected total energy
-168.0440
eV
Raw total energy
-153.7970
eV

Electronic Structure

Indirect band gap
1.7671
eV
Direct band gap
1.7785
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

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

Computed at

2023-05-08 19:27:42.808143

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: agm005287115).

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 agm005287115
data_agm005287115
_cell_length_a     4.90796
_cell_length_b     7.18892
_cell_length_c     8.18014
_cell_angle_alpha  89.83875
_cell_angle_beta   90.35926
_cell_angle_gamma  106.98940
_cell_volume       276.01798
_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 0.20337 0.74283 0.07074 1.00000
  V1 V 0.21063 0.73481 0.50086 1.00000
  Fe1 Fe 0.76901 0.26451 0.98697 1.00000
  P1 P 0.38014 0.49334 0.79573 1.00000
  P2 P 0.21939 0.12237 0.22889 1.00000
  P3 P 0.76446 0.88906 0.73141 1.00000
  P4 P 0.60904 0.50727 0.30320 1.00000
  O1 O 0.03133 0.82609 0.69943 1.00000
  O2 O 0.14360 0.92949 0.32203 1.00000
  O3 O 0.14867 0.45787 0.92938 1.00000
  O4 O 0.27115 0.50593 0.62471 1.00000
  O5 O 0.40180 0.63393 0.29845 1.00000
  O6 O 0.59063 0.90160 0.57885 1.00000
  O7 O 0.56105 0.71802 0.85218 1.00000
  O8 O 0.42600 0.28584 0.34240 1.00000
  O9 O 0.39195 0.09261 0.07653 1.00000
  O10 O 0.57130 0.36328 0.81118 1.00000
  O11 O 0.74266 0.50884 0.13201 1.00000
  O12 O 0.82799 0.56176 0.43824 1.00000
  O13 O 0.83211 0.06343 0.84481 1.00000
  O14 O 0.95932 0.18402 0.18209 1.00000
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