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SrTiV(PO4)3

Alexandria ALEX

Alex-ID: agm010946937 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
SrTiV(PO4)3
Alex-ID
agm010946937
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
489.23
ų
Cell a
9.0713
Å
Cell b
9.0713
Å
Cell c
9.0713
Å
α angle
56.83
°
β angle
56.83
°
γ angle
56.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTiV(PO4)3
Sr
2.00 · 5.6%
Ti
2.00 · 5.6%
V
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-2.9954
eV/atom
Corrected total energy
-296.6980
eV
Raw total energy
-276.4790
eV

Electronic Structure

Indirect band gap
0.0463
eV
Direct band gap
0.0463
eV
DOS at Fermi level
10.9455
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

SrV2P2O9 SrV2(P2O7)2 SrTi(PO4)2 SrTi4(PO4)6

Computed at

2024-12-19 13:48:44

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: agm010946937).

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 agm010946937
data_agm010946937
_cell_length_a     9.07135
_cell_length_b     9.07135
_cell_length_c     9.07135
_cell_angle_alpha  56.83072
_cell_angle_beta   56.83072
_cell_angle_gamma  56.83072
_cell_volume       489.23286
_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 0.99820 0.99820 0.99820 1.00000
  Sr2 Sr 0.49820 0.49820 0.49820 1.00000
  Ti1 Ti 0.14930 0.14930 0.14930 1.00000
  Ti2 Ti 0.64930 0.64930 0.64930 1.00000
  V1 V 0.35196 0.35196 0.35196 1.00000
  V2 V 0.85196 0.85196 0.85196 1.00000
  P1 P 0.46178 0.03713 0.75295 1.00000
  P2 P 0.75295 0.46178 0.03713 1.00000
  P3 P 0.03713 0.75295 0.46178 1.00000
  P4 P 0.96178 0.25295 0.53713 1.00000
  P5 P 0.25295 0.53713 0.96178 1.00000
  P6 P 0.53713 0.96178 0.25295 1.00000
  O1 O 0.51423 0.12797 0.27620 1.00000
  O2 O 0.12797 0.27620 0.51423 1.00000
  O3 O 0.28218 0.05328 0.93250 1.00000
  O4 O 0.27620 0.51423 0.12797 1.00000
  O5 O 0.62797 0.01423 0.77620 1.00000
  O6 O 0.42597 0.21970 0.58449 1.00000
  O7 O 0.93250 0.28218 0.05328 1.00000
  O8 O 0.58449 0.42597 0.21970 1.00000
  O9 O 0.99475 0.22279 0.36562 1.00000
  O10 O 0.21970 0.58449 0.42597 1.00000
  O11 O 0.92597 0.08449 0.71970 1.00000
  O12 O 0.22279 0.36562 0.99475 1.00000
  O13 O 0.77620 0.62797 0.01423 1.00000
  O14 O 0.05328 0.93250 0.28218 1.00000
  O15 O 0.78218 0.43250 0.55328 1.00000
  O16 O 0.01423 0.77620 0.62797 1.00000
  O17 O 0.43250 0.55328 0.78218 1.00000
  O18 O 0.08449 0.71970 0.92597 1.00000
  O19 O 0.55328 0.78218 0.43250 1.00000
  O20 O 0.36562 0.99475 0.22279 1.00000
  O21 O 0.72279 0.49475 0.86562 1.00000
  O22 O 0.71970 0.92597 0.08449 1.00000
  O23 O 0.86562 0.72279 0.49475 1.00000
  O24 O 0.49475 0.86562 0.72279 1.00000
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