Navigation

HEAS Data Platform · Materials Science Database

Sr3(GeP2)2

Alexandria ALEX

Alex-ID: agm005648600 · Space group: C2/c (#15)

Basic Information

Formula
Sr3(GeP2)2
Alex-ID
agm005648600
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
479.76
ų
Cell a
7.6722
Å
Cell b
8.3430
Å
Cell c
8.5786
Å
α angle
119.10
°
β angle
90.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(GeP2)2
Sr
6.00 · 33.3%
Ge
4.00 · 22.2%
P
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.6931
eV/atom
Corrected total energy
-84.3606
eV
Raw total energy
-84.3606
eV

Electronic Structure

Indirect band gap
0.1875
eV
Direct band gap
0.1875
eV
DOS at Fermi level
0.2358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1183_spg15

Decomposition

Sr3(GeP2)2

Computed at

2023-06-27 23:12:20.876093

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: agm005648600).

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 agm005648600
data_agm005648600
_cell_length_a     7.67223
_cell_length_b     8.34303
_cell_length_c     8.57861
_cell_angle_alpha  119.09567
_cell_angle_beta   90.77929
_cell_angle_gamma  89.99999
_cell_volume       479.76249
_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 0.11776 0.77193 0.74403 1.00000
  Sr2 Sr 0.38224 0.02790 0.25597 1.00000
  Sr3 Sr 0.88224 0.22807 0.25597 1.00000
  Sr4 Sr 0.61776 0.97210 0.74403 1.00000
  Sr5 Sr 0.75000 0.51374 0.00000 1.00000
  Sr6 Sr 0.25000 0.48626 1.00000 1.00000
  Ge1 Ge 0.51074 0.54006 0.37279 1.00000
  Ge2 Ge 0.98926 0.16727 0.62721 1.00000
  Ge3 Ge 0.48926 0.45994 0.62721 1.00000
  Ge4 Ge 0.01074 0.83273 0.37279 1.00000
  P1 P 0.49184 0.72202 0.89654 1.00000
  P2 P 0.00816 0.82548 0.10346 1.00000
  P3 P 0.50816 0.27798 0.10346 1.00000
  P4 P 0.99184 0.17452 0.89654 1.00000
  P5 P 0.82121 0.64772 0.43972 1.00000
  P6 P 0.67879 0.20799 0.56028 1.00000
  P7 P 0.17879 0.35228 0.56028 1.00000
  P8 P 0.32121 0.79201 0.43972 1.00000
Get direct link