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Pm4RuAu

Alexandria ALEX

Alex-ID: agm005802559 · Space group: C2/c (#15)

Basic Information

Formula
Pm4RuAu
Alex-ID
agm005802559
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
337.16
ų
Cell a
6.3666
Å
Cell b
8.1374
Å
Cell c
8.1374
Å
α angle
112.93
°
β angle
105.90
°
γ angle
105.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4RuAu
Pm
8.00 · 66.7%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.3903
eV/atom
Corrected total energy
-67.7954
eV
Raw total energy
-67.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
13.8565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Pm3Ru Pm5RuAu2

Computed at

2023-07-31 05:08:33.691815

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: agm005802559).

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 agm005802559
data_agm005802559
_cell_length_a     6.36665
_cell_length_b     8.13739
_cell_length_c     8.13739
_cell_angle_alpha  112.93217
_cell_angle_beta   105.89893
_cell_angle_gamma  105.89892
_cell_volume       337.16247
_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 0.80789 0.64570 0.78031 1.00000
  Pm2 Pm 0.08641 0.94037 0.29738 1.00000
  Pm3 Pm 0.69211 0.21969 0.35430 1.00000
  Pm4 Pm 0.41359 0.70262 0.05963 1.00000
  Pm5 Pm 0.58641 0.29738 0.94037 1.00000
  Pm6 Pm 0.30789 0.78031 0.64570 1.00000
  Pm7 Pm 0.91359 0.05963 0.70262 1.00000
  Pm8 Pm 0.19211 0.35430 0.21969 1.00000
  Ru1 Ru 0.25000 0.00033 0.99967 1.00000
  Ru2 Ru 0.75000 0.99967 0.00033 1.00000
  Au1 Au 0.75000 0.62789 0.37211 1.00000
  Au2 Au 0.25000 0.37211 0.62789 1.00000
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