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Pm3Al3Pt8

Alexandria ALEX

Alex-ID: agm008602747 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Al3Pt8
Alex-ID
agm008602747
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.74
ų
Cell a
8.2814
Å
Cell b
8.2814
Å
Cell c
8.9525
Å
α angle
59.02
°
β angle
120.98
°
γ angle
149.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Al3Pt8
Pm
3.00 · 21.4%
Al
3.00 · 21.4%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.0615
eV/atom
Corrected total energy
-89.0536
eV
Raw total energy
-89.0536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
6.3898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_85_spg12

Decomposition

Pm2AlPt6 PmAl2Pt3 PmPt2

Computed at

2025-01-14 06:10:27

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: agm008602747).

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 agm008602747
data_agm008602747
_cell_length_a     8.28141
_cell_length_b     8.28141
_cell_length_c     8.95246
_cell_angle_alpha  59.02274
_cell_angle_beta   120.97726
_cell_angle_gamma  149.07869
_cell_volume       266.74364
_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 0.70506 0.29494 0.16370 1.00000
  Pm2 Pm 0.29494 0.70506 0.83630 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.32332 0.67668 0.49698 1.00000
  Al3 Al 0.67668 0.32332 0.50302 1.00000
  Pt1 Pt 0.88455 0.11545 0.10876 1.00000
  Pt2 Pt 0.11545 0.88455 0.89124 1.00000
  Pt3 Pt 0.13372 0.86628 0.33779 1.00000
  Pt4 Pt 0.86628 0.13372 0.66221 1.00000
  Pt5 Pt 0.49159 0.50841 0.81818 1.00000
  Pt6 Pt 0.50841 0.49159 0.18182 1.00000
  Pt7 Pt 0.64918 0.35082 0.74908 1.00000
  Pt8 Pt 0.35082 0.64918 0.25092 1.00000
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