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PmScPt2

Alexandria ALEX

Alex-ID: agm005804263 · Space group: P2_1/m (#11)

Basic Information

Formula
PmScPt2
Alex-ID
agm005804263
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
168.77
ų
Cell a
4.5162
Å
Cell b
5.8012
Å
Cell c
7.2038
Å
α angle
116.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScPt2
Pm
2.00 · 25.0%
Sc
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-1.1430
eV/atom
Corrected total energy
-55.6608
eV
Raw total energy
-55.6608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.4052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_970_spg6

Decomposition

ScPt PmPt

Computed at

2023-07-13 11:13:50.837958

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: agm005804263).

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 agm005804263
data_agm005804263
_cell_length_a     4.51620
_cell_length_b     5.80125
_cell_length_c     7.20382
_cell_angle_alpha  116.59214
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.77165
_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 0.25000 0.28868 0.10887 1.00000
  Pm2 Pm 0.75000 0.71132 0.89113 1.00000
  Sc1 Sc 0.75000 0.76890 0.40069 1.00000
  Sc2 Sc 0.25000 0.23110 0.59931 1.00000
  Pt1 Pt 0.25000 0.84815 0.21326 1.00000
  Pt2 Pt 0.75000 0.15185 0.78674 1.00000
  Pt3 Pt 0.75000 0.28698 0.40008 1.00000
  Pt4 Pt 0.25000 0.71302 0.59992 1.00000
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