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Pm(Ag2Au)6

Alexandria ALEX

Alex-ID: agm003685151 · Space group: R-3m (#166)

Basic Information

Formula
Pm(Ag2Au)6
Alex-ID
agm003685151
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
393.07
ų
Cell a
7.6482
Å
Cell b
7.6482
Å
Cell c
7.6482
Å
α angle
104.77
°
β angle
104.77
°
γ angle
104.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Ag2Au)6
Pm
1.00 · 5.3%
Ag
12.00 · 63.2%
Au
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2252
eV/atom
Formation energy
0.0629
eV/atom
Corrected total energy
-57.4353
eV
Raw total energy
-57.4353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Ag7Au2 PmAu3 Ag

Computed at

2022-04-11 06:08:38.209546

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: agm003685151).

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 agm003685151
data_agm003685151
_cell_length_a     7.64820
_cell_length_b     7.64820
_cell_length_c     7.64820
_cell_angle_alpha  104.76842
_cell_angle_beta   104.76842
_cell_angle_gamma  104.76842
_cell_volume       393.06765
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.88882 0.11118 0.50000 1.00000
  Ag2 Ag 0.88913 0.63984 0.63984 1.00000
  Ag3 Ag 0.63984 0.63984 0.88913 1.00000
  Ag4 Ag 0.36016 0.11087 0.36016 1.00000
  Ag5 Ag 0.36016 0.36016 0.11087 1.00000
  Ag6 Ag 0.11087 0.36016 0.36016 1.00000
  Ag7 Ag 0.11118 0.50000 0.88882 1.00000
  Ag8 Ag 0.50000 0.88882 0.11118 1.00000
  Ag9 Ag 0.11118 0.88882 0.50000 1.00000
  Ag10 Ag 0.88882 0.50000 0.11118 1.00000
  Ag11 Ag 0.50000 0.11118 0.88882 1.00000
  Ag12 Ag 0.63984 0.88913 0.63984 1.00000
  Au1 Au 0.69554 0.30036 0.30036 1.00000
  Au2 Au 0.30036 0.30036 0.69554 1.00000
  Au3 Au 0.30036 0.69554 0.30036 1.00000
  Au4 Au 0.69964 0.69964 0.30446 1.00000
  Au5 Au 0.30446 0.69964 0.69964 1.00000
  Au6 Au 0.69964 0.30446 0.69964 1.00000
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