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Sc5Ge5Pt2

Alexandria ALEX

Alex-ID: agm005659544 · Space group: C2/m (#12)

Basic Information

Formula
Sc5Ge5Pt2
Alex-ID
agm005659544
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.73
ų
Cell a
4.2089
Å
Cell b
7.5784
Å
Cell c
7.7293
Å
α angle
94.47
°
β angle
74.20
°
γ angle
73.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Ge5Pt2
Sc
5.00 · 41.7%
Ge
5.00 · 41.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.8404
eV/atom
Corrected total energy
-77.0054
eV
Raw total energy
-77.0054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

ScGe ScGePt

Computed at

2023-06-19 07:08:53.182325

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: agm005659544).

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 agm005659544
data_agm005659544
_cell_length_a     4.20893
_cell_length_b     7.57836
_cell_length_c     7.72932
_cell_angle_alpha  94.46669
_cell_angle_beta   74.20058
_cell_angle_gamma  73.87738
_cell_volume       224.73260
_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
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.69726 0.68584 0.91964 1.00000
  Sc3 Sc 0.35005 0.97128 0.32861 1.00000
  Sc4 Sc 0.64995 0.02872 0.67139 1.00000
  Sc5 Sc 0.30274 0.31416 0.08036 1.00000
  Ge1 Ge 0.70654 0.23228 0.35465 1.00000
  Ge2 Ge 0.96881 0.27233 0.79005 1.00000
  Ge3 Ge 0.03119 0.72767 0.20995 1.00000
  Ge4 Ge 0.29346 0.76772 0.64535 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.40640 0.44657 0.74062 1.00000
  Pt2 Pt 0.59360 0.55343 0.25938 1.00000
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