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Pm2Pt2Au

Alexandria ALEX

Alex-ID: agm011998949 · Space group: Immm (#71)

Basic Information

Formula
Pm2Pt2Au
Alex-ID
agm011998949
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
114.28
ų
Cell a
5.6522
Å
Cell b
5.6522
Å
Cell c
5.6522
Å
α angle
135.69
°
β angle
108.67
°
γ angle
87.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pt2Au
Pm
2.00 · 40.0%
Pt
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.9969
eV/atom
Corrected total energy
-29.9391
eV
Raw total energy
-29.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Pm3Pt5 Pm3(PtAu2)2 PmPt

Computed at

2025-04-16 17:04:24

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: agm011998949).

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 agm011998949
data_agm011998949
_cell_length_a     5.65217
_cell_length_b     5.65217
_cell_length_c     5.65217
_cell_angle_alpha  135.68945
_cell_angle_beta   108.66953
_cell_angle_gamma  87.95563
_cell_volume       114.28365
_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 0.71745 0.21745 0.50000 1.00000
  Pm2 Pm 0.28255 0.78255 0.50000 1.00000
  Pt1 Pt 0.29525 0.50000 0.79525 1.00000
  Pt2 Pt 0.70475 0.50000 0.20475 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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