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Sr2Ge7Pt12

Alexandria ALEX

Alex-ID: agm005658366 · Space group: P-6 (#174)

Basic Information

Formula
Sr2Ge7Pt12
Alex-ID
agm005658366
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
369.46
ų
Cell a
4.0230
Å
Cell b
10.2978
Å
Cell c
10.2978
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ge7Pt12
Sr
2.00 · 9.5%
Ge
7.00 · 33.3%
Pt
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.5698
eV/atom
Corrected total energy
-120.7223
eV
Raw total energy
-120.7223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
8.7388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Sr3Ge11Pt23 GePt Sr(GePt)2

Computed at

2023-06-21 07:49:03.807745

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: agm005658366).

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 agm005658366
data_agm005658366
_cell_length_a     4.02300
_cell_length_b     10.29776
_cell_length_c     10.29776
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99994
_cell_volume       369.45842
_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 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.66667 0.33333 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.05218 0.78790 1.00000
  Ge3 Ge 0.00000 0.73572 0.94782 1.00000
  Ge4 Ge 1.00000 0.21210 0.26428 1.00000
  Ge5 Ge 0.50000 0.62673 0.55457 1.00000
  Ge6 Ge 0.50000 0.92784 0.37327 1.00000
  Ge7 Ge 0.50000 0.44543 0.07216 1.00000
  Pt1 Pt 0.50000 0.89273 0.60434 1.00000
  Pt2 Pt 0.50000 0.71161 0.10727 1.00000
  Pt3 Pt 0.50000 0.39566 0.28839 1.00000
  Pt4 Pt 0.50000 0.22654 0.80675 1.00000
  Pt5 Pt 0.50000 0.58021 0.77346 1.00000
  Pt6 Pt 0.50000 0.19325 0.41979 1.00000
  Pt7 Pt 0.00000 0.06141 0.54653 1.00000
  Pt8 Pt 0.00000 0.48512 0.93859 1.00000
  Pt9 Pt 1.00000 0.45347 0.51488 1.00000
  Pt10 Pt 0.00000 0.78222 0.72983 1.00000
  Pt11 Pt 0.00000 0.94761 0.21778 1.00000
  Pt12 Pt 1.00000 0.27017 0.05239 1.00000
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