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SrVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011034530 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrVFe(P2O7)2
Alex-ID
agm011034530
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
280.03
ų
Cell a
4.9215
Å
Cell b
7.2398
Å
Cell c
8.1393
Å
α angle
88.75
°
β angle
88.66
°
γ angle
75.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrVFe(P2O7)2
Sr
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
0.0172
eV/atom
Formation energy
-2.7399
eV/atom
Corrected total energy
-167.8636
eV
Raw total energy
-153.6165
eV

Electronic Structure

Indirect band gap
1.8476
eV
Direct band gap
1.9037
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

SrFe2(P2O7)2 SrV2(P2O7)2

Computed at

2024-04-09 12:20:19

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: agm011034530).

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 agm011034530
data_agm011034530
_cell_length_a     4.92154
_cell_length_b     7.23977
_cell_length_c     8.13926
_cell_angle_alpha  88.75454
_cell_angle_beta   88.66131
_cell_angle_gamma  75.01412
_cell_volume       280.03191
_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
  Sr1 Sr 0.16028 0.23985 0.46364 1.00000
  V1 V 0.77127 0.73660 0.50639 1.00000
  Fe1 Fe 0.21171 0.26157 0.00271 1.00000
  P1 P 0.60872 0.48318 0.20043 1.00000
  P2 P 0.75484 0.12630 0.76304 1.00000
  P3 P 0.24461 0.86233 0.25591 1.00000
  P4 P 0.37530 0.52064 0.71407 1.00000
  O1 O 0.98545 0.79821 0.30959 1.00000
  O2 O 0.81693 0.97342 0.63189 1.00000
  O3 O 0.83723 0.41788 0.07207 1.00000
  O4 O 0.72650 0.49586 0.37325 1.00000
  O5 O 0.56137 0.65784 0.69713 1.00000
  O6 O 0.41392 0.89597 0.40709 1.00000
  O7 O 0.44540 0.70047 0.14640 1.00000
  O8 O 0.55859 0.30725 0.65234 1.00000
  O9 O 0.58047 0.10004 0.91349 1.00000
  O10 O 0.39622 0.35905 0.20996 1.00000
  O11 O 0.27730 0.49284 0.88805 1.00000
  O12 O 0.13673 0.55753 0.58819 1.00000
  O13 O 0.16577 0.04977 0.15801 1.00000
  O14 O 0.02692 0.18548 0.79624 1.00000
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