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SrGa4CuPt2

Alexandria ALEX

Alex-ID: agm004789792 · Space group: R-3m (#166)

Basic Information

Formula
SrGa4CuPt2
Alex-ID
agm004789792
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.81
ų
Cell a
4.3180
Å
Cell b
4.3180
Å
Cell c
9.6070
Å
α angle
77.01
°
β angle
77.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa4CuPt2
Sr
1.00 · 12.5%
Ga
4.00 · 50.0%
Cu
1.00 · 12.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.5124
eV/atom
Corrected total energy
-34.2423
eV
Raw total energy
-34.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

SrGa6Cu7 SrGa3Pt Sr4Ga13Pt9 SrGa5Pt3

Computed at

2022-07-13 14:59:20.714096

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: agm004789792).

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 agm004789792
data_agm004789792
_cell_length_a     4.31804
_cell_length_b     4.31804
_cell_length_c     9.60701
_cell_angle_alpha  77.01279
_cell_angle_beta   77.01279
_cell_angle_gamma  60.00000
_cell_volume       149.81425
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.40603 0.40603 0.78191 1.00000
  Ga2 Ga 0.86671 0.86671 0.39988 1.00000
  Ga3 Ga 0.13329 0.13329 0.60012 1.00000
  Ga4 Ga 0.59397 0.59397 0.21809 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.76904 0.76904 0.69287 1.00000
  Pt2 Pt 0.23096 0.23096 0.30713 1.00000
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