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PmPa(SiPt)2

Alexandria ALEX

Alex-ID: agm004752012 · Space group: P-3m1 (#164)

Basic Information

Formula
PmPa(SiPt)2
Alex-ID
agm004752012
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
122.62
ų
Cell a
4.2348
Å
Cell b
4.2348
Å
Cell c
7.8954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPa(SiPt)2
Pm
1.00 · 16.7%
Pa
1.00 · 16.7%
Si
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.0510
eV/atom
Corrected total energy
-43.5774
eV
Raw total energy
-43.5774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2994
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

PmSiPt PaSiPt

Computed at

2022-07-12 03:49:23.396818

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: agm004752012).

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 agm004752012
data_agm004752012
_cell_length_a     4.23476
_cell_length_b     4.23476
_cell_length_c     7.89541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       122.62071
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.66667 0.33333 0.25361 1.00000
  Si2 Si 0.33333 0.66667 0.74639 1.00000
  Pt1 Pt 0.66667 0.33333 0.72830 1.00000
  Pt2 Pt 0.33333 0.66667 0.27170 1.00000
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