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Pm5(CdAg6)2

Alexandria ALEX

Alex-ID: agm005684018 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(CdAg6)2
Alex-ID
agm005684018
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
433.32
ų
Cell a
7.2330
Å
Cell b
7.5509
Å
Cell c
8.7905
Å
α angle
64.56
°
β angle
88.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(CdAg6)2
Pm
5.00 · 26.3%
Cd
2.00 · 10.5%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.1753
eV/atom
Corrected total energy
-63.1455
eV
Raw total energy
-63.1455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

PmCdAg2 PmAg3 PmAg2

Computed at

2023-06-23 01:46:09.599365

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: agm005684018).

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 agm005684018
data_agm005684018
_cell_length_a     7.23303
_cell_length_b     7.55090
_cell_length_c     8.79054
_cell_angle_alpha  64.56479
_cell_angle_beta   88.25745
_cell_angle_gamma  90.00000
_cell_volume       433.32223
_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 0.56060 0.75433 0.49134 1.00000
  Pm2 Pm 0.03803 0.69510 0.60981 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.96197 0.30490 0.39019 1.00000
  Pm5 Pm 0.43940 0.24567 0.50866 1.00000
  Cd1 Cd 0.00000 0.71687 0.00000 1.00000
  Cd2 Cd 1.00000 0.28313 1.00000 1.00000
  Ag1 Ag 0.09880 0.11539 0.76922 1.00000
  Ag2 Ag 0.75125 0.33523 0.70659 1.00000
  Ag3 Ag 0.75125 0.95818 0.70659 1.00000
  Ag4 Ag 0.35009 0.41038 0.78617 1.00000
  Ag5 Ag 0.35009 0.80345 0.78617 1.00000
  Ag6 Ag 0.67696 0.55206 0.89588 1.00000
  Ag7 Ag 0.32304 0.44794 0.10412 1.00000
  Ag8 Ag 0.64991 0.58962 0.21383 1.00000
  Ag9 Ag 0.64991 0.19655 0.21383 1.00000
  Ag10 Ag 0.24875 0.66477 0.29341 1.00000
  Ag11 Ag 0.24875 0.04182 0.29341 1.00000
  Ag12 Ag 0.90120 0.88461 0.23078 1.00000
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