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Pm5(AlAu6)2

Alexandria ALEX

Alex-ID: agm005685353 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(AlAu6)2
Alex-ID
agm005685353
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.32
ų
Cell a
7.0880
Å
Cell b
7.6062
Å
Cell c
8.6273
Å
α angle
63.84
°
β angle
88.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(AlAu6)2
Pm
5.00 · 26.3%
Al
2.00 · 10.5%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.6227
eV/atom
Corrected total energy
-82.4044
eV
Raw total energy
-82.4044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Pm3Al3Au8 Pm2(AlAu3)3 PmAu2

Computed at

2023-06-23 02:36:06.182281

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: agm005685353).

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 agm005685353
data_agm005685353
_cell_length_a     7.08796
_cell_length_b     7.60623
_cell_length_c     8.62729
_cell_angle_alpha  63.84355
_cell_angle_beta   88.54516
_cell_angle_gamma  90.00000
_cell_volume       417.32191
_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 0.56871 0.75350 0.49301 1.00000
  Pm2 Pm 0.04726 0.69966 0.60069 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.95274 0.30034 0.39931 1.00000
  Pm5 Pm 0.43129 0.24650 0.50699 1.00000
  Al1 Al 1.00000 0.73460 0.00000 1.00000
  Al2 Al 0.00000 0.26540 1.00000 1.00000
  Au1 Au 0.09755 0.09887 0.80225 1.00000
  Au2 Au 0.75166 0.34195 0.69963 1.00000
  Au3 Au 0.75166 0.95842 0.69963 1.00000
  Au4 Au 0.35272 0.41071 0.78714 1.00000
  Au5 Au 0.35272 0.80215 0.78714 1.00000
  Au6 Au 0.74816 0.54745 0.90510 1.00000
  Au7 Au 0.25184 0.45255 0.09490 1.00000
  Au8 Au 0.64728 0.58929 0.21286 1.00000
  Au9 Au 0.64728 0.19785 0.21286 1.00000
  Au10 Au 0.24834 0.65805 0.30037 1.00000
  Au11 Au 0.24834 0.04158 0.30037 1.00000
  Au12 Au 0.90245 0.90113 0.19775 1.00000
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