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Pm3Ag2Ru

Alexandria ALEX

Alex-ID: agm040950722 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Ag2Ru
Alex-ID
agm040950722
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.35
ų
Cell a
5.1406
Å
Cell b
8.0392
Å
Cell c
8.2960
Å
α angle
67.02
°
β angle
71.97
°
γ angle
71.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ag2Ru
Pm
6.00 · 50.0%
Ag
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.2667
eV/atom
Corrected total energy
-61.6610
eV
Raw total energy
-61.6610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
8.6996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_467_spg2

Decomposition

Pm2AgRu PmAg

Computed at

2025-04-15 08:49:48

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: agm040950722).

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 agm040950722
data_agm040950722
_cell_length_a     5.14061
_cell_length_b     8.03922
_cell_length_c     8.29601
_cell_angle_alpha  67.02326
_cell_angle_beta   71.96681
_cell_angle_gamma  71.40053
_cell_volume       292.35391
_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 0.09689 0.57629 0.23048 1.00000
  Pm2 Pm 0.24827 0.72897 0.77408 1.00000
  Pm3 Pm 0.90311 0.42371 0.76952 1.00000
  Pm4 Pm 0.57942 0.07765 0.76359 1.00000
  Pm5 Pm 0.42058 0.92235 0.23641 1.00000
  Pm6 Pm 0.75173 0.27103 0.22592 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.83497 0.83918 0.48965 1.00000
  Ag4 Ag 0.16503 0.16082 0.51035 1.00000
  Ru1 Ru 0.33588 0.33066 0.99905 1.00000
  Ru2 Ru 0.66412 0.66934 0.00095 1.00000
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