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PrEr3Ag4

Alexandria ALEX

Alex-ID: agm017255605 · Space group: I4/mmm (#139)

Basic Information

Formula
PrEr3Ag4
Alex-ID
agm017255605
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.95
ų
Cell a
5.1304
Å
Cell b
5.1304
Å
Cell c
8.2437
Å
α angle
71.92
°
β angle
108.08
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr3Ag4
Pr
1.00 · 12.5%
Er
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.3054
eV/atom
Corrected total energy
-32.3209
eV
Raw total energy
-32.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.0941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

PrEr4Ag5 PrErAg2

Computed at

2025-07-01 15:34:14

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: agm017255605).

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 agm017255605
data_agm017255605
_cell_length_a     5.13042
_cell_length_b     5.13042
_cell_length_c     8.24367
_cell_angle_alpha  71.92225
_cell_angle_beta   108.07775
_cell_angle_gamma  89.93082
_cell_volume       194.94524
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.75307 0.24693 0.00667 1.00000
  Er3 Er 0.24693 0.75307 0.99333 1.00000
  Ag1 Ag 0.36713 0.13178 0.23589 1.00000
  Ag2 Ag 0.63287 0.86822 0.76411 1.00000
  Ag3 Ag 0.13178 0.36713 0.76411 1.00000
  Ag4 Ag 0.86822 0.63287 0.23589 1.00000
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