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Sr3GePt8

Alexandria ALEX

Alex-ID: agm005998355 · Space group: R3m (#160)

Basic Information

Formula
Sr3GePt8
Alex-ID
agm005998355
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
242.10
ų
Cell a
5.5850
Å
Cell b
5.5850
Å
Cell c
9.5249
Å
α angle
72.95
°
β angle
72.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3GePt8
Sr
3.00 · 25.0%
Ge
1.00 · 8.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.6720
eV/atom
Corrected total energy
-66.4537
eV
Raw total energy
-66.4537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

SrPt3 SrGePt3 SrPt2

Computed at

2023-09-08 02:23:46.850180

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: agm005998355).

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 agm005998355
data_agm005998355
_cell_length_a     5.58495
_cell_length_b     5.58495
_cell_length_c     9.52486
_cell_angle_alpha  72.95169
_cell_angle_beta   72.95169
_cell_angle_gamma  60.00000
_cell_volume       242.10112
_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 0.62233 0.62233 0.13301 1.00000
  Sr2 Sr 0.01066 0.01066 0.96801 1.00000
  Sr3 Sr 0.49132 0.49132 0.52604 1.00000
  Ge1 Ge 0.15331 0.15331 0.54008 1.00000
  Pt1 Pt 0.55927 0.05902 0.82245 1.00000
  Pt2 Pt 0.05663 0.56480 0.32193 1.00000
  Pt3 Pt 0.55927 0.55927 0.82245 1.00000
  Pt4 Pt 0.05663 0.05663 0.32193 1.00000
  Pt5 Pt 0.80717 0.80717 0.57849 1.00000
  Pt6 Pt 0.30959 0.30959 0.07123 1.00000
  Pt7 Pt 0.05902 0.55927 0.82245 1.00000
  Pt8 Pt 0.56480 0.05663 0.32193 1.00000
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