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Sc4TlPt

Alexandria ALEX

Alex-ID: agm070197940 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Sc4TlPt
Alex-ID
agm070197940
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
537.51
ų
Cell a
9.1264
Å
Cell b
9.1264
Å
Cell c
9.1264
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TlPt
Sc
16.00 · 66.7%
Tl
4.00 · 16.7%
Pt
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.5999
eV/atom
Corrected total energy
-149.5183
eV
Raw total energy
-149.5183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0560
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Sc2Tl Sc2Pt

Computed at

2025-01-19 05:45:12

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: agm070197940).

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 agm070197940
data_agm070197940
_cell_length_a     9.12643
_cell_length_b     9.12643
_cell_length_c     9.12643
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       537.51084
_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 0.85452 0.43644 0.85452 1.00000
  Sc2 Sc 0.43644 0.85452 0.85452 1.00000
  Sc3 Sc 0.85452 0.85452 0.85452 1.00000
  Sc4 Sc 0.85452 0.85452 0.43644 1.00000
  Sc5 Sc 0.68841 0.31159 0.31159 1.00000
  Sc6 Sc 0.31159 0.68841 0.68841 1.00000
  Sc7 Sc 0.68841 0.31159 0.68841 1.00000
  Sc8 Sc 0.31159 0.68841 0.31159 1.00000
  Sc9 Sc 0.31159 0.31159 0.68841 1.00000
  Sc10 Sc 0.68841 0.68841 0.31159 1.00000
  Sc11 Sc 0.05890 0.44110 0.44110 1.00000
  Sc12 Sc 0.44110 0.05890 0.05890 1.00000
  Sc13 Sc 0.05890 0.44110 0.05890 1.00000
  Sc14 Sc 0.44110 0.05890 0.44110 1.00000
  Sc15 Sc 0.44110 0.44110 0.05890 1.00000
  Sc16 Sc 0.05890 0.05890 0.44110 1.00000
  Tl1 Tl 0.08885 0.73345 0.08885 1.00000
  Tl2 Tl 0.73345 0.08885 0.08885 1.00000
  Tl3 Tl 0.08885 0.08885 0.08885 1.00000
  Tl4 Tl 0.08885 0.08885 0.73345 1.00000
  Pt1 Pt 0.64406 0.06782 0.64406 1.00000
  Pt2 Pt 0.06782 0.64406 0.64406 1.00000
  Pt3 Pt 0.64406 0.64406 0.64406 1.00000
  Pt4 Pt 0.64406 0.64406 0.06782 1.00000
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