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Pm6CdAg5

Alexandria ALEX

Alex-ID: agm003676091 · Space group: C2/m (#12)

Basic Information

Formula
Pm6CdAg5
Alex-ID
agm003676091
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.31
ų
Cell a
8.0080
Å
Cell b
7.7182
Å
Cell c
6.8388
Å
α angle
55.65
°
β angle
83.70
°
γ angle
78.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6CdAg5
Pm
6.00 · 50.0%
Cd
1.00 · 8.3%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
-0.0781
eV/atom
Corrected total energy
-44.6206
eV
Raw total energy
-44.6206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Pm5CdAg4 PmAg

Computed at

2022-04-09 19:21:01.853986

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: agm003676091).

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 agm003676091
data_agm003676091
_cell_length_a     8.00801
_cell_length_b     7.71822
_cell_length_c     6.83885
_cell_angle_alpha  55.64679
_cell_angle_beta   83.70164
_cell_angle_gamma  78.78956
_cell_volume       342.30617
_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 0.71852 0.10557 0.35187 1.00000
  Pm2 Pm 0.28148 0.54256 0.35187 1.00000
  Pm3 Pm 0.19448 0.31790 1.00000 1.00000
  Pm4 Pm 0.80552 0.68210 0.00000 1.00000
  Pm5 Pm 0.71852 0.45744 0.64813 1.00000
  Pm6 Pm 0.28148 0.89443 0.64813 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.12089 0.75822 1.00000
  Ag2 Ag 1.00000 0.27145 0.45710 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.72855 0.54290 1.00000
  Ag5 Ag 0.50000 0.87911 0.24178 1.00000
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