Navigation

HEAS Data Platform · Materials Science Database

Pm6Cu2Ag3Os

Alexandria ALEX

Alex-ID: agm044502822 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Cu2Ag3Os
Alex-ID
agm044502822
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.51
ų
Cell a
8.0849
Å
Cell b
8.0849
Å
Cell c
9.0167
Å
α angle
57.36
°
β angle
57.36
°
γ angle
36.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Cu2Ag3Os
Pm
6.00 · 50.0%
Cu
2.00 · 16.7%
Ag
3.00 · 25.0%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.2080
eV/atom
Corrected total energy
-59.1033
eV
Raw total energy
-59.1033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pm2Cu2Ag Pm5AgOs2 PmAg

Computed at

2024-11-09 17:02:33.055475

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: agm044502822).

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 agm044502822
data_agm044502822
_cell_length_a     8.08492
_cell_length_b     8.08492
_cell_length_c     9.01670
_cell_angle_alpha  57.35805
_cell_angle_beta   57.35805
_cell_angle_gamma  36.80635
_cell_volume       290.50561
_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 0.58292 0.58292 0.73218 1.00000
  Pm2 Pm 0.73865 0.73865 0.26658 1.00000
  Pm3 Pm 0.41708 0.41708 0.26782 1.00000
  Pm4 Pm 0.92594 0.92594 0.72561 1.00000
  Pm5 Pm 0.26135 0.26135 0.73342 1.00000
  Pm6 Pm 0.07406 0.07406 0.27439 1.00000
  Cu1 Cu 0.17865 0.17865 0.49953 1.00000
  Cu2 Cu 0.82135 0.82135 0.50047 1.00000
  Ag1 Ag 0.32907 0.32907 0.01147 1.00000
  Ag2 Ag 0.67093 0.67093 0.98853 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
Get direct link