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Pm5Ag3

Alexandria ALEX

Alex-ID: agm003290705 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm5Ag3
Alex-ID
agm003290705
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.62
ų
Cell a
3.6936
Å
Cell b
3.6936
Å
Cell c
16.6107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Ag3
Pm
5.00 · 62.5%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-33.7874
eV
Raw total energy
-33.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
8.2957
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A3B5_154_spg123

Decomposition

PmAg Pm

Computed at

2022-01-16 18:03:21.266651

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: agm003290705).

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 agm003290705
data_agm003290705
_cell_length_a     3.69362
_cell_length_b     3.69362
_cell_length_c     16.61070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.61725
_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 0.22744 1.00000
  Pm2 Pm 0.50000 0.50000 0.61520 1.00000
  Pm3 Pm 0.50000 0.50000 0.38480 1.00000
  Pm4 Pm 0.00000 0.00000 0.77256 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.11353 1.00000
  Ag2 Ag 0.50000 0.50000 0.88647 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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