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Ac2ScGaPt6

Alexandria ALEX

Alex-ID: agm004926164 · Space group: Fm-3m (#225)

Basic Information

Formula
Ac2ScGaPt6
Alex-ID
agm004926164
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
233.30
ų
Cell a
6.9100
Å
Cell b
6.9100
Å
Cell c
6.9100
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ScGaPt6
Ac
2.00 · 20.0%
Sc
1.00 · 10.0%
Ga
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5321
eV/atom
Formation energy
-0.5177
eV/atom
Corrected total energy
-59.2833
eV
Raw total energy
-59.2833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.6383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

AcPt AcGaPt2 ScPt3

Computed at

2023-01-15 14:03:53.807953

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: agm004926164).

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 agm004926164
data_agm004926164
_cell_length_a     6.90997
_cell_length_b     6.90997
_cell_length_c     6.90998
_cell_angle_alpha  59.99998
_cell_angle_beta   59.99998
_cell_angle_gamma  89.99993
_cell_volume       233.29977
_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
  Ac1 Ac 0.25000 0.75000 0.50000 1.00000
  Ac2 Ac 0.75000 0.25000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.25568 0.74432 0.00000 1.00000
  Pt2 Pt 0.74431 0.74431 1.00000 1.00000
  Pt3 Pt 0.25569 0.25569 0.48863 1.00000
  Pt4 Pt 0.74432 0.25568 1.00000 1.00000
  Pt5 Pt 0.25569 0.25569 0.00000 1.00000
  Pt6 Pt 0.74431 0.74431 0.51137 1.00000
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