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SrVGe(PO4)3

Alexandria ALEX

Alex-ID: agm010936014 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
SrVGe(PO4)3
Alex-ID
agm010936014
Elements
5
Sites
36
Space group
R-3 (#148)
Crystal system
trigonal
Volume
464.18
ų
Cell a
8.9991
Å
Cell b
8.9991
Å
Cell c
8.9991
Å
α angle
55.72
°
β angle
55.72
°
γ angle
55.72
°

Composition

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

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-2.7227
eV/atom
Corrected total energy
-280.3243
eV
Raw total energy
-260.1054
eV

Electronic Structure

Indirect band gap
0.0103
eV
Direct band gap
0.0103
eV
DOS at Fermi level
12.1848
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3E12_6_spg148

Decomposition

SrV2(P2O7)2 SrGe(PO4)2 GeO2

Computed at

2025-01-21 08:37:54

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: agm010936014).

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 agm010936014
data_agm010936014
_cell_length_a     8.99909
_cell_length_b     8.99909
_cell_length_c     8.99909
_cell_angle_alpha  55.72112
_cell_angle_beta   55.72112
_cell_angle_gamma  55.72112
_cell_volume       464.17657
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  V1 V 0.85126 0.85126 0.85126 1.00000
  V2 V 0.14874 0.14874 0.14874 1.00000
  Ge1 Ge 0.35138 0.35138 0.35138 1.00000
  Ge2 Ge 0.64862 0.64862 0.64862 1.00000
  P1 P 0.96287 0.53320 0.25893 1.00000
  P2 P 0.74107 0.03713 0.46680 1.00000
  P3 P 0.46680 0.74107 0.03713 1.00000
  P4 P 0.25893 0.96287 0.53320 1.00000
  P5 P 0.03713 0.46680 0.74107 1.00000
  P6 P 0.53320 0.25893 0.96287 1.00000
  O1 O 0.49495 0.70088 0.87504 1.00000
  O2 O 0.29912 0.12496 0.50505 1.00000
  O3 O 0.97288 0.35380 0.26657 1.00000
  O4 O 0.96530 0.70136 0.06383 1.00000
  O5 O 0.35380 0.26657 0.97288 1.00000
  O6 O 0.76440 0.59912 0.41655 1.00000
  O7 O 0.50505 0.29912 0.12496 1.00000
  O8 O 0.23560 0.40088 0.58345 1.00000
  O9 O 0.58345 0.23560 0.40088 1.00000
  O10 O 0.40088 0.58345 0.23560 1.00000
  O11 O 0.29864 0.93617 0.03470 1.00000
  O12 O 0.59912 0.41655 0.76440 1.00000
  O13 O 0.93617 0.03470 0.29864 1.00000
  O14 O 0.03470 0.29864 0.93617 1.00000
  O15 O 0.41655 0.76440 0.59912 1.00000
  O16 O 0.87504 0.49495 0.70088 1.00000
  O17 O 0.64620 0.73343 0.02712 1.00000
  O18 O 0.06383 0.96530 0.70136 1.00000
  O19 O 0.73343 0.02712 0.64620 1.00000
  O20 O 0.70136 0.06383 0.96530 1.00000
  O21 O 0.02712 0.64620 0.73343 1.00000
  O22 O 0.26657 0.97288 0.35380 1.00000
  O23 O 0.70088 0.87504 0.49495 1.00000
  O24 O 0.12496 0.50505 0.29912 1.00000
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