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Pr2Ag5Ge3

Alexandria ALEX

Alex-ID: agm012653391 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2Ag5Ge3
Alex-ID
agm012653391
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
422.82
ų
Cell a
12.9839
Å
Cell b
12.9839
Å
Cell c
7.3046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ag5Ge3
Pr
4.00 · 20.0%
Ag
10.00 · 50.0%
Ge
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.3200
eV/atom
Corrected total energy
-81.7522
eV
Raw total energy
-81.7522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
8.5242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_16_spg36

Decomposition

Pr3(AgGe)4 Pr(AgGe)2 Ag

Computed at

2024-05-29 04:59:06.318008

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: agm012653391).

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 agm012653391
data_agm012653391
_cell_length_a     12.98392
_cell_length_b     12.98392
_cell_length_c     7.30456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.91807
_cell_volume       422.82400
_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
  Pr1 Pr 0.48206 0.51794 0.75378 1.00000
  Pr2 Pr 0.17332 0.82668 0.72698 1.00000
  Pr3 Pr 0.82668 0.17332 0.22698 1.00000
  Pr4 Pr 0.51794 0.48206 0.25378 1.00000
  Ag1 Ag 0.39851 0.60149 0.42235 1.00000
  Ag2 Ag 0.29201 0.70799 0.52960 1.00000
  Ag3 Ag 0.70799 0.29201 0.02960 1.00000
  Ag4 Ag 0.12852 0.87148 0.22209 1.00000
  Ag5 Ag 0.29657 0.70343 0.91221 1.00000
  Ag6 Ag 0.94556 0.05444 0.06420 1.00000
  Ag7 Ag 0.70343 0.29657 0.41221 1.00000
  Ag8 Ag 0.87148 0.12852 0.72209 1.00000
  Ag9 Ag 0.05444 0.94556 0.56420 1.00000
  Ag10 Ag 0.60149 0.39851 0.92235 1.00000
  Ge1 Ge 0.76422 0.23578 0.72153 1.00000
  Ge2 Ge 0.60663 0.39337 0.54426 1.00000
  Ge3 Ge 0.04767 0.95233 0.96780 1.00000
  Ge4 Ge 0.23578 0.76422 0.22153 1.00000
  Ge5 Ge 0.95233 0.04767 0.46780 1.00000
  Ge6 Ge 0.39337 0.60663 0.04426 1.00000
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