Navigation

HEAS Data Platform · Materials Science Database

Pm5(CuAg6)2

Alexandria ALEX

Alex-ID: agm005684466 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(CuAg6)2
Alex-ID
agm005684466
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.50
ų
Cell a
7.1780
Å
Cell b
7.6561
Å
Cell c
8.4765
Å
α angle
63.15
°
β angle
88.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(CuAg6)2
Pm
5.00 · 26.3%
Cu
2.00 · 10.5%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.1071
eV/atom
Corrected total energy
-68.3228
eV
Raw total energy
-68.3228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

PmAg3 PmCuAg2 PmAg2

Computed at

2023-06-23 05:18:53.933601

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: agm005684466).

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 agm005684466
data_agm005684466
_cell_length_a     7.17804
_cell_length_b     7.65614
_cell_length_c     8.47655
_cell_angle_alpha  63.15314
_cell_angle_beta   88.73462
_cell_angle_gamma  90.00000
_cell_volume       415.50106
_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 0.55610 0.75656 0.48687 1.00000
  Pm2 Pm 0.02855 0.69511 0.60978 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.97145 0.30489 0.39022 1.00000
  Pm5 Pm 0.44390 0.24344 0.51313 1.00000
  Cu1 Cu 0.00000 0.67864 1.00000 1.00000
  Cu2 Cu 1.00000 0.32136 0.00000 1.00000
  Ag1 Ag 0.08990 0.09084 0.81832 1.00000
  Ag2 Ag 0.75885 0.32939 0.71805 1.00000
  Ag3 Ag 0.75885 0.95256 0.71805 1.00000
  Ag4 Ag 0.33582 0.40685 0.78815 1.00000
  Ag5 Ag 0.33582 0.80500 0.78815 1.00000
  Ag6 Ag 0.67902 0.55235 0.89530 1.00000
  Ag7 Ag 0.32098 0.44765 0.10470 1.00000
  Ag8 Ag 0.66418 0.59315 0.21185 1.00000
  Ag9 Ag 0.66418 0.19500 0.21185 1.00000
  Ag10 Ag 0.24115 0.67061 0.28195 1.00000
  Ag11 Ag 0.24115 0.04744 0.28195 1.00000
  Ag12 Ag 0.91010 0.90916 0.18168 1.00000
Get direct link