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Pm2Al3Au5

Alexandria ALEX

Alex-ID: agm003343554 · Space group: Ibam (#72)

Basic Information

Formula
Pm2Al3Au5
Alex-ID
agm003343554
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
416.11
ų
Cell a
6.2427
Å
Cell b
8.7711
Å
Cell c
8.7711
Å
α angle
76.32
°
β angle
69.15
°
γ angle
69.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Al3Au5
Pm
4.00 · 20.0%
Al
6.00 · 30.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.6830
eV/atom
Corrected total energy
-87.9099
eV
Raw total energy
-87.9099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
11.4840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Pm3Al3Au8 Pm2(AlAu3)3 Pm(AlAu)2

Computed at

2022-01-30 08:16:31.948928

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: agm003343554).

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 agm003343554
data_agm003343554
_cell_length_a     6.24267
_cell_length_b     8.77113
_cell_length_c     8.77113
_cell_angle_alpha  76.31643
_cell_angle_beta   69.15356
_cell_angle_gamma  69.15356
_cell_volume       416.10975
_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 0.13376 0.59773 0.13475 1.00000
  Pm2 Pm 0.63376 0.13475 0.59773 1.00000
  Pm3 Pm 0.86624 0.40227 0.86525 1.00000
  Pm4 Pm 0.36624 0.86525 0.40227 1.00000
  Al1 Al 0.36726 0.51874 0.74673 1.00000
  Al2 Al 0.86726 0.74673 0.51874 1.00000
  Al3 Al 0.63274 0.48126 0.25327 1.00000
  Al4 Al 0.13274 0.25327 0.48126 1.00000
  Al5 Al 0.25000 0.00000 0.00000 1.00000
  Al6 Al 0.75000 0.00000 0.00000 1.00000
  Au1 Au 0.40012 0.25925 0.94052 1.00000
  Au2 Au 0.90012 0.94052 0.25925 1.00000
  Au3 Au 0.59988 0.74075 0.05948 1.00000
  Au4 Au 0.09988 0.05948 0.74075 1.00000
  Au5 Au 0.48440 0.76560 0.76560 1.00000
  Au6 Au 0.51560 0.23440 0.23440 1.00000
  Au7 Au 0.75000 0.50000 0.50000 1.00000
  Au8 Au 0.25000 0.50000 0.50000 1.00000
  Au9 Au 0.01560 0.23440 0.23440 1.00000
  Au10 Au 0.98440 0.76560 0.76560 1.00000
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