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Pm6ScPt8

Alexandria ALEX

Alex-ID: agm072290977 · Space group: P-1 (#2)

Basic Information

Formula
Pm6ScPt8
Alex-ID
agm072290977
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.64
ų
Cell a
7.3724
Å
Cell b
7.5583
Å
Cell c
7.9848
Å
α angle
103.20
°
β angle
111.67
°
γ angle
111.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6ScPt8
Pm
6.00 · 40.0%
Sc
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-1.0397
eV/atom
Corrected total energy
-99.1349
eV
Raw total energy
-99.1349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_75_spg148

Decomposition

ScPt2 PmPt

Computed at

2024-10-07 07:41:00.469583

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: agm072290977).

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 agm072290977
data_agm072290977
_cell_length_a     7.37239
_cell_length_b     7.55834
_cell_length_c     7.98482
_cell_angle_alpha  103.20417
_cell_angle_beta   111.67095
_cell_angle_gamma  111.82934
_cell_volume       347.63911
_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 0.26254 0.62282 0.96472 1.00000
  Pm2 Pm 0.24859 0.88561 0.61693 1.00000
  Pm3 Pm 0.65287 0.81962 0.47522 1.00000
  Pm4 Pm 0.77097 0.55224 0.03836 1.00000
  Pm5 Pm 0.78456 0.28894 0.38581 1.00000
  Pm6 Pm 0.38069 0.35568 0.52814 1.00000
  Sc1 Sc 0.01744 0.08677 0.00153 1.00000
  Pt1 Pt 0.12708 0.19890 0.72387 1.00000
  Pt2 Pt 0.90693 0.97625 0.27954 1.00000
  Pt3 Pt 0.44076 0.37925 0.16187 1.00000
  Pt4 Pt 0.89316 0.66869 0.73236 1.00000
  Pt5 Pt 0.73825 0.22505 0.73120 1.00000
  Pt6 Pt 0.59322 0.79658 0.84170 1.00000
  Pt7 Pt 0.13997 0.50569 0.27022 1.00000
  Pt8 Pt 0.29576 0.95011 0.27235 1.00000
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