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Sr2Th(GePt)2

Alexandria ALEX

Alex-ID: agm024578976 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Th(GePt)2
Alex-ID
agm024578976
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.98
ų
Cell a
12.3033
Å
Cell b
12.3033
Å
Cell c
12.3033
Å
α angle
20.61
°
β angle
20.61
°
γ angle
20.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Th(GePt)2
Sr
2.00 · 28.6%
Th
1.00 · 14.3%
Ge
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.8620
eV/atom
Corrected total energy
-38.2463
eV
Raw total energy
-38.2463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2020
eV
DOS at Fermi level
5.2157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

SrThPt2 SrGePt SrGe ThGePt

Computed at

2025-04-18 02:18:48

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: agm024578976).

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 agm024578976
data_agm024578976
_cell_length_a     12.30329
_cell_length_b     12.30329
_cell_length_c     12.30329
_cell_angle_alpha  20.60908
_cell_angle_beta   20.60908
_cell_angle_gamma  20.60908
_cell_volume       201.98133
_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 0.88877 0.88877 0.88877 1.00000
  Sr2 Sr 0.11123 0.11123 0.11123 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.27715 0.27715 0.27715 1.00000
  Ge2 Ge 0.72285 0.72285 0.72285 1.00000
  Pt1 Pt 0.38575 0.38575 0.38575 1.00000
  Pt2 Pt 0.61425 0.61425 0.61425 1.00000
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