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SbAsPt

Alexandria ALEX

Alex-ID: agm013306602 · Space group: P2_13 (#198)

Basic Information

Formula
SbAsPt
Alex-ID
agm013306602
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
251.23
ų
Cell a
6.3099
Å
Cell b
6.3099
Å
Cell c
6.3099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbAsPt
Sb
4.00 · 33.3%
As
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.4816
eV/atom
Corrected total energy
-65.2193
eV
Raw total energy
-65.2193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4578
eV
DOS at Fermi level
2.2903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_72_spg198

Decomposition

Sb2Pt As2Pt

Computed at

2024-12-15 17:20:16

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: agm013306602).

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 agm013306602
data_agm013306602
_cell_length_a     6.30994
_cell_length_b     6.30994
_cell_length_c     6.30994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.23299
_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
  Sb1 Sb 0.37929 0.62071 0.12071 1.00000
  Sb2 Sb 0.62071 0.12071 0.37929 1.00000
  Sb3 Sb 0.12071 0.37929 0.62071 1.00000
  Sb4 Sb 0.87929 0.87929 0.87929 1.00000
  As1 As 0.62137 0.37863 0.87863 1.00000
  As2 As 0.37863 0.87863 0.62137 1.00000
  As3 As 0.87863 0.62137 0.37863 1.00000
  As4 As 0.12137 0.12137 0.12137 1.00000
  Pt1 Pt 0.00944 0.99056 0.49056 1.00000
  Pt2 Pt 0.99056 0.49056 0.00944 1.00000
  Pt3 Pt 0.49056 0.00944 0.99056 1.00000
  Pt4 Pt 0.50944 0.50944 0.50944 1.00000
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