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Pm(Al2Pt3)2

Alexandria ALEX

Alex-ID: agm003661448 · Space group: I-42m (#121)

Basic Information

Formula
Pm(Al2Pt3)2
Alex-ID
agm003661448
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
206.40
ų
Cell a
6.5809
Å
Cell b
6.5809
Å
Cell c
6.5809
Å
α angle
92.97
°
β angle
118.30
°
γ angle
118.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Al2Pt3)2
Pm
1.00 · 9.1%
Al
4.00 · 36.4%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3611
eV/atom
Formation energy
-0.6801
eV/atom
Corrected total energy
-63.7415
eV
Raw total energy
-63.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Pm2AlPt6 PmAl2Pt3 AlPt

Computed at

2022-04-08 10:07:40.914054

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: agm003661448).

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 agm003661448
data_agm003661448
_cell_length_a     6.58087
_cell_length_b     6.58087
_cell_length_c     6.58087
_cell_angle_alpha  92.96802
_cell_angle_beta   118.30146
_cell_angle_gamma  118.30146
_cell_volume       206.40194
_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
  Al1 Al 0.00000 0.13065 0.53702 1.00000
  Al2 Al 0.59363 0.46298 0.46298 1.00000
  Al3 Al 0.00000 0.53702 0.13065 1.00000
  Al4 Al 0.40637 0.86935 0.86935 1.00000
  Pt1 Pt 0.00000 0.77466 0.46254 1.00000
  Pt2 Pt 0.00000 0.46254 0.77466 1.00000
  Pt3 Pt 0.68788 0.22534 0.22534 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.31212 0.53746 0.53746 1.00000
  Pt6 Pt 0.50000 0.50000 0.00000 1.00000
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