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PmAg6

Alexandria ALEX

Alex-ID: agm003299477 · Space group: Pm-3m (#221)

Basic Information

Formula
PmAg6
Alex-ID
agm003299477
Elements
2
Sites
7
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
259.22
ų
Cell a
6.3761
Å
Cell b
6.3761
Å
Cell c
6.3761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAg6
Pm
1.00 · 14.3%
Ag
6.00 · 85.7%

Energy & Stability

Energy above hull
1.0652
eV/atom
Formation energy
0.9328
eV/atom
Corrected total energy
-15.3287
eV
Raw total energy
-15.3287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7073
Total magnetisation
0.9760
μB

Additional Information

Prototype ID

AB6_21_spg221

Decomposition

PmAg5 Ag

Computed at

2022-01-17 19:53:29.139961

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: agm003299477).

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 agm003299477
data_agm003299477
_cell_length_a     6.37610
_cell_length_b     6.37610
_cell_length_c     6.37610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.21801
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.19825 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.80175 1.00000
  Ag3 Ag 0.50000 0.50000 0.19825 1.00000
  Ag4 Ag 0.50000 0.19825 0.50000 1.00000
  Ag5 Ag 0.50000 0.80175 0.50000 1.00000
  Ag6 Ag 0.80175 0.50000 0.50000 1.00000
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