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Sc2ZnPt

Alexandria ALEX

Alex-ID: agm036717430 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc2ZnPt
Alex-ID
agm036717430
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
220.06
ų
Cell a
4.7182
Å
Cell b
7.3809
Å
Cell c
7.4651
Å
α angle
66.15
°
β angle
71.62
°
γ angle
71.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2ZnPt
Sc
6.00 · 50.0%
Zn
3.00 · 25.0%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.8204
eV/atom
Corrected total energy
-69.9333
eV
Raw total energy
-69.9333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.2468
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_11782_spg1

Decomposition

Sc2ZnPt

Computed at

2024-12-12 00:28:38

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: agm036717430).

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 agm036717430
data_agm036717430
_cell_length_a     4.71822
_cell_length_b     7.38092
_cell_length_c     7.46514
_cell_angle_alpha  66.14691
_cell_angle_beta   71.62371
_cell_angle_gamma  71.37840
_cell_volume       220.06182
_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 0.58107 0.75662 0.08102 1.00000
  Sc2 Sc 0.75251 0.24333 0.25244 1.00000
  Sc3 Sc 0.41893 0.24338 0.91898 1.00000
  Sc4 Sc 0.91445 0.75654 0.41438 1.00000
  Sc5 Sc 0.24749 0.75667 0.74756 1.00000
  Sc6 Sc 0.08555 0.24346 0.58562 1.00000
  Zn1 Zn 0.83282 0.50006 0.83352 1.00000
  Zn2 Zn 0.16718 0.49994 0.16648 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.66625 0.99987 0.66678 1.00000
  Pt2 Pt 0.33375 0.00013 0.33322 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
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