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SrGe(PO4)2

Alexandria ALEX

Alex-ID: agm003232103 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
SrGe(PO4)2
Alex-ID
agm003232103
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.68
ų
Cell a
8.6719
Å
Cell b
8.6719
Å
Cell c
8.0339
Å
α angle
65.34
°
β angle
65.34
°
γ angle
34.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGe(PO4)2
Sr
2.00 · 8.3%
Ge
2.00 · 8.3%
P
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7971
eV/atom
Corrected total energy
-180.7139
eV
Raw total energy
-169.4772
eV

Electronic Structure

Indirect band gap
4.1153
eV
Direct band gap
4.2606
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_92_spg15

Decomposition

SrGe(PO4)2

Computed at

2021-12-11 11:58:58.582972

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: agm003232103).

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 agm003232103
data_agm003232103
_cell_length_a     8.67194
_cell_length_b     8.67194
_cell_length_c     8.03390
_cell_angle_alpha  65.34388
_cell_angle_beta   65.34388
_cell_angle_gamma  34.34869
_cell_volume       306.67628
_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 0.81065 0.18935 0.25000 1.00000
  Sr2 Sr 0.18935 0.81065 0.75000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  P1 P 0.59286 0.11288 0.75941 1.00000
  P2 P 0.88712 0.40714 0.74059 1.00000
  P3 P 0.40714 0.88712 0.24059 1.00000
  P4 P 0.11288 0.59286 0.25941 1.00000
  O1 O 0.80303 0.86634 0.90243 1.00000
  O2 O 0.13366 0.19697 0.59757 1.00000
  O3 O 0.19697 0.13366 0.09757 1.00000
  O4 O 0.86634 0.80303 0.40243 1.00000
  O5 O 0.32546 0.37545 0.86151 1.00000
  O6 O 0.62455 0.67454 0.63849 1.00000
  O7 O 0.67454 0.62455 0.13849 1.00000
  O8 O 0.37545 0.32546 0.36151 1.00000
  O9 O 0.50906 0.04357 0.70092 1.00000
  O10 O 0.95643 0.49094 0.79908 1.00000
  O11 O 0.49094 0.95643 0.29908 1.00000
  O12 O 0.04357 0.50906 0.20092 1.00000
  O13 O 0.72347 0.17138 0.60715 1.00000
  O14 O 0.82862 0.27653 0.89285 1.00000
  O15 O 0.27653 0.82862 0.39285 1.00000
  O16 O 0.17138 0.72347 0.10715 1.00000
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