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Sc3(GaPt2)2

Alexandria ALEX

Alex-ID: agm005646256 · Space group: C2/m (#12)

Basic Information

Formula
Sc3(GaPt2)2
Alex-ID
agm005646256
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.37
ų
Cell a
4.0768
Å
Cell b
6.1595
Å
Cell c
6.9383
Å
α angle
102.24
°
β angle
107.11
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(GaPt2)2
Sc
3.00 · 33.3%
Ga
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.9784
eV/atom
Corrected total energy
-58.2105
eV
Raw total energy
-58.2105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

ScGaPt ScPt2

Computed at

2023-06-28 05:39:30.897922

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: agm005646256).

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 agm005646256
data_agm005646256
_cell_length_a     4.07680
_cell_length_b     6.15947
_cell_length_c     6.93834
_cell_angle_alpha  102.24132
_cell_angle_beta   107.11031
_cell_angle_gamma  89.97791
_cell_volume       162.37177
_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 0.13944 0.52608 0.27821 1.00000
  Sc2 Sc 0.86056 0.47392 0.72179 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.64785 0.15215 0.29469 1.00000
  Ga2 Ga 0.35215 0.84785 0.70531 1.00000
  Pt1 Pt 0.52873 0.72542 0.05582 1.00000
  Pt2 Pt 0.25940 0.19358 0.51732 1.00000
  Pt3 Pt 0.47127 0.27458 0.94418 1.00000
  Pt4 Pt 0.74060 0.80642 0.48268 1.00000
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