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HEAS Data Platform · Materials Science Database

Pm6Ag3Ru2Rh

Alexandria ALEX

Alex-ID: agm044385480 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Ag3Ru2Rh
Alex-ID
agm044385480
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.36
ų
Cell a
7.8832
Å
Cell b
7.8832
Å
Cell c
9.0794
Å
α angle
58.69
°
β angle
121.31
°
γ angle
142.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ag3Ru2Rh
Pm
6.00 · 50.0%
Ag
3.00 · 25.0%
Ru
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3439
eV/atom
Corrected total energy
-67.0877
eV
Raw total energy
-67.0876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
9.1053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Pm2AgRu Pm2AgRh

Computed at

2025-01-19 04:42:37

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: agm044385480).

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 agm044385480
data_agm044385480
_cell_length_a     7.88322
_cell_length_b     7.88322
_cell_length_c     9.07937
_cell_angle_alpha  58.68858
_cell_angle_beta   121.31142
_cell_angle_gamma  142.94900
_cell_volume       284.35599
_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 0.92468 0.07532 0.27349 1.00000
  Pm2 Pm 0.74248 0.25752 0.72556 1.00000
  Pm3 Pm 0.07532 0.92468 0.72651 1.00000
  Pm4 Pm 0.59218 0.40782 0.27416 1.00000
  Pm5 Pm 0.25752 0.74248 0.27444 1.00000
  Pm6 Pm 0.40782 0.59218 0.72584 1.00000
  Ag1 Ag 0.66744 0.33256 0.00103 1.00000
  Ag2 Ag 0.33256 0.66744 0.99897 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.83317 0.16683 0.49967 1.00000
  Ru2 Ru 0.16683 0.83317 0.50033 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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