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Pm6RuAu2

Alexandria ALEX

Alex-ID: agm003487933 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm6RuAu2
Alex-ID
agm003487933
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
539.94
ų
Cell a
6.8817
Å
Cell b
7.5316
Å
Cell c
10.4237
Å
α angle
90.00
°
β angle
91.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6RuAu2
Pm
12.00 · 66.7%
Ru
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.4187
eV/atom
Corrected total energy
-96.2054
eV
Raw total energy
-96.2054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
18.2467
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Pm5RuAu2 Pm

Computed at

2022-03-10 17:07:24.207617

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: agm003487933).

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 agm003487933
data_agm003487933
_cell_length_a     6.88175
_cell_length_b     7.53161
_cell_length_c     10.42373
_cell_angle_alpha  90.00000
_cell_angle_beta   91.99385
_cell_angle_gamma  90.00000
_cell_volume       539.94142
_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 0.86029 0.97038 0.24869 1.00000
  Pm2 Pm 0.82285 0.68269 0.56624 1.00000
  Pm3 Pm 0.82643 0.68679 0.93728 1.00000
  Pm4 Pm 0.67357 0.18679 0.56272 1.00000
  Pm5 Pm 0.67715 0.18269 0.93376 1.00000
  Pm6 Pm 0.63971 0.47038 0.25131 1.00000
  Pm7 Pm 0.13971 0.02962 0.75131 1.00000
  Pm8 Pm 0.17715 0.31731 0.43376 1.00000
  Pm9 Pm 0.17357 0.31321 0.06272 1.00000
  Pm10 Pm 0.32643 0.81321 0.43728 1.00000
  Pm11 Pm 0.32285 0.81731 0.06624 1.00000
  Pm12 Pm 0.36029 0.52962 0.74869 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.94619 0.39103 0.76033 1.00000
  Au2 Au 0.55381 0.89103 0.73967 1.00000
  Au3 Au 0.44619 0.10897 0.26033 1.00000
  Au4 Au 0.05381 0.60897 0.23967 1.00000
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