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HEAS Data Platform · Materials Science Database

PmAl5Au7

Alexandria ALEX

Alex-ID: agm003679944 · Space group: Imm2 (#44)

Basic Information

Formula
PmAl5Au7
Alex-ID
agm003679944
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
235.05
ų
Cell a
5.5509
Å
Cell b
7.0758
Å
Cell c
7.0758
Å
α angle
82.60
°
β angle
66.91
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAl5Au7
Pm
1.00 · 7.7%
Al
5.00 · 38.5%
Au
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.4872
eV/atom
Corrected total energy
-52.7538
eV
Raw total energy
-52.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

AlAu Pm2(AlAu3)3 Al2Au

Computed at

2022-04-10 05:42:56.477156

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: agm003679944).

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 agm003679944
data_agm003679944
_cell_length_a     5.55087
_cell_length_b     7.07579
_cell_length_c     7.07579
_cell_angle_alpha  82.60460
_cell_angle_beta   66.90582
_cell_angle_gamma  66.90582
_cell_volume       235.05162
_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 0.99607 0.00393 0.00393 1.00000
  Al1 Al 0.49720 0.00448 0.49021 1.00000
  Al2 Al 0.00811 0.00448 0.49021 1.00000
  Al3 Al 0.49720 0.49021 0.00448 1.00000
  Al4 Al 0.00811 0.49021 0.00448 1.00000
  Al5 Al 0.73817 0.76183 0.76183 1.00000
  Au1 Au 0.66264 0.33736 0.33736 1.00000
  Au2 Au 0.31919 0.68081 0.68081 1.00000
  Au3 Au 0.98430 0.35261 0.67879 1.00000
  Au4 Au 0.98430 0.67879 0.35261 1.00000
  Au5 Au 0.26950 0.23050 0.23050 1.00000
  Au6 Au 0.51761 0.78851 0.17628 1.00000
  Au7 Au 0.51761 0.17628 0.78851 1.00000
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