Navigation

HEAS Data Platform · Materials Science Database

Pr3YAg4

Alexandria ALEX

Alex-ID: agm013786313 · Space group: R-3m (#166)

Basic Information

Formula
Pr3YAg4
Alex-ID
agm013786313
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.46
ų
Cell a
9.2004
Å
Cell b
9.2004
Å
Cell c
9.2004
Å
α angle
33.51
°
β angle
33.51
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3YAg4
Pr
3.00 · 37.5%
Y
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.2592
eV/atom
Corrected total energy
-34.2936
eV
Raw total energy
-34.2936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
7.9164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

PrYAg2 PrAg

Computed at

2025-03-13 03:11:18

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: agm013786313).

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 agm013786313
data_agm013786313
_cell_length_a     9.20037
_cell_length_b     9.20037
_cell_length_c     9.20037
_cell_angle_alpha  33.51422
_cell_angle_beta   33.51422
_cell_angle_gamma  33.51422
_cell_volume       211.46235
_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 0.74905 0.74905 0.74905 1.00000
  Pr2 Pr 0.25095 0.25095 0.25095 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.12232 0.12232 0.12232 1.00000
  Ag2 Ag 0.62696 0.62696 0.62696 1.00000
  Ag3 Ag 0.87768 0.87768 0.87768 1.00000
  Ag4 Ag 0.37304 0.37304 0.37304 1.00000
Get direct link