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ScTiPt2

Alexandria ALEX

Alex-ID: agm005698967 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
ScTiPt2
Alex-ID
agm005698967
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
134.46
ų
Cell a
2.9141
Å
Cell b
6.8859
Å
Cell c
6.7005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTiPt2
Sc
2.00 · 25.0%
Ti
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.0224
eV/atom
Corrected total energy
-60.9838
eV
Raw total energy
-60.9838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.5222
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC2_277_spg51

Decomposition

Sc2TiPt3 TiPt

Computed at

2023-07-13 11:33:48.642010

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: agm005698967).

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 agm005698967
data_agm005698967
_cell_length_a     2.91414
_cell_length_b     6.88591
_cell_length_c     6.70054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.45631
_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 0.00000 0.25000 0.48807 1.00000
  Sc2 Sc 0.00000 0.75000 0.51193 1.00000
  Ti1 Ti 0.00000 0.25000 0.03588 1.00000
  Ti2 Ti 0.00000 0.75000 0.96412 1.00000
  Pt1 Pt 0.50000 0.96595 0.22765 1.00000
  Pt2 Pt 0.50000 0.03405 0.77235 1.00000
  Pt3 Pt 0.50000 0.46595 0.77235 1.00000
  Pt4 Pt 0.50000 0.53405 0.22765 1.00000
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