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SrScV(PO4)3

Alexandria ALEX

Alex-ID: agm010943887 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
SrScV(PO4)3
Alex-ID
agm010943887
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
498.48
ų
Cell a
9.1261
Å
Cell b
9.1261
Å
Cell c
9.1261
Å
α angle
56.86
°
β angle
56.86
°
γ angle
56.86
°

Composition

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

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-3.0476
eV/atom
Corrected total energy
-295.4490
eV
Raw total energy
-275.2300
eV

Electronic Structure

Indirect band gap
1.3216
eV
Direct band gap
1.3216
eV
DOS at Fermi level
-0.0005
Total magnetisation
1.9916
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

SrV(PO4)2 ScPO4

Computed at

2024-12-03 19:03:33

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: agm010943887).

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 agm010943887
data_agm010943887
_cell_length_a     9.12610
_cell_length_b     9.12610
_cell_length_c     9.12610
_cell_angle_alpha  56.85693
_cell_angle_beta   56.85693
_cell_angle_gamma  56.85693
_cell_volume       498.47540
_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 0.00105 0.00105 0.00105 1.00000
  Sr2 Sr 0.50105 0.50105 0.50105 1.00000
  Sc1 Sc 0.14844 0.14844 0.14844 1.00000
  Sc2 Sc 0.64844 0.64844 0.64844 1.00000
  V1 V 0.34995 0.34995 0.34995 1.00000
  V2 V 0.84995 0.84995 0.84995 1.00000
  P1 P 0.46390 0.04310 0.74171 1.00000
  P2 P 0.74171 0.46390 0.04310 1.00000
  P3 P 0.04310 0.74171 0.46390 1.00000
  P4 P 0.96390 0.24171 0.54310 1.00000
  P5 P 0.24171 0.54310 0.96390 1.00000
  P6 P 0.54310 0.96390 0.24171 1.00000
  O1 O 0.51146 0.13265 0.27546 1.00000
  O2 O 0.13265 0.27546 0.51146 1.00000
  O3 O 0.27920 0.08443 0.90394 1.00000
  O4 O 0.27546 0.51146 0.13265 1.00000
  O5 O 0.63265 0.01146 0.77546 1.00000
  O6 O 0.45271 0.21918 0.55955 1.00000
  O7 O 0.90394 0.27920 0.08443 1.00000
  O8 O 0.55955 0.45271 0.21918 1.00000
  O9 O 0.98712 0.22112 0.37700 1.00000
  O10 O 0.21918 0.55955 0.45271 1.00000
  O11 O 0.95271 0.05955 0.71918 1.00000
  O12 O 0.22112 0.37700 0.98712 1.00000
  O13 O 0.77546 0.63265 0.01146 1.00000
  O14 O 0.08443 0.90394 0.27920 1.00000
  O15 O 0.77920 0.40394 0.58443 1.00000
  O16 O 0.01146 0.77546 0.63265 1.00000
  O17 O 0.40394 0.58443 0.77920 1.00000
  O18 O 0.05955 0.71918 0.95271 1.00000
  O19 O 0.58443 0.77920 0.40394 1.00000
  O20 O 0.37700 0.98712 0.22112 1.00000
  O21 O 0.72112 0.48712 0.87700 1.00000
  O22 O 0.71918 0.95271 0.05955 1.00000
  O23 O 0.87700 0.72112 0.48712 1.00000
  O24 O 0.48712 0.87700 0.72112 1.00000
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