Navigation

HEAS Data Platform · Materials Science Database

Sm2GePt6

Alexandria ALEX

Alex-ID: agm045846738 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm2GePt6
Alex-ID
agm045846738
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
168.30
ų
Cell a
5.7010
Å
Cell b
5.7010
Å
Cell c
5.9792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GePt6
Sm
2.00 · 22.2%
Ge
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9180
eV/atom
Corrected total energy
-58.8544
eV
Raw total energy
-58.8544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_311_spg12

Decomposition

Sm2GePt6

Computed at

2024-10-12 18:40:04.697708

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: agm045846738).

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 agm045846738
data_agm045846738
_cell_length_a     5.70100
_cell_length_b     5.70100
_cell_length_c     5.97923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       168.29761
_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
  Sm1 Sm 0.66667 0.33333 0.65573 1.00000
  Sm2 Sm 0.33333 0.66667 0.34427 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.82730 0.17270 0.19087 1.00000
  Pt2 Pt 0.82730 0.65460 0.19087 1.00000
  Pt3 Pt 0.34540 0.17270 0.19087 1.00000
  Pt4 Pt 0.17270 0.82730 0.80913 1.00000
  Pt5 Pt 0.17270 0.34540 0.80913 1.00000
  Pt6 Pt 0.65460 0.82730 0.80913 1.00000
Get direct link