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PmScAlPt2

Alexandria ALEX

Alex-ID: agm005018124 · Space group: I-4m2 (#119)

Basic Information

Formula
PmScAlPt2
Alex-ID
agm005018124
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
103.83
ų
Cell a
4.1552
Å
Cell b
4.1552
Å
Cell c
6.6929
Å
α angle
108.08
°
β angle
108.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScAlPt2
Pm
1.00 · 20.0%
Sc
1.00 · 20.0%
Al
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-1.0758
eV/atom
Corrected total energy
-32.3830
eV
Raw total energy
-32.3830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

PmPt ScAlPt

Computed at

2022-07-03 21:17:58.083253

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: agm005018124).

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 agm005018124
data_agm005018124
_cell_length_a     4.15519
_cell_length_b     4.15519
_cell_length_c     6.69289
_cell_angle_alpha  108.08442
_cell_angle_beta   108.08442
_cell_angle_gamma  90.00000
_cell_volume       103.82638
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.61306 0.61306 0.22612 1.00000
  Pt2 Pt 0.38694 0.38694 0.77388 1.00000
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