Navigation

HEAS Data Platform · Materials Science Database

PrDy2ErAg4

Alexandria ALEX

Alex-ID: agm004800317 · Space group: R-3m (#166)

Basic Information

Formula
PrDy2ErAg4
Alex-ID
agm004800317
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.53
ų
Cell a
5.1742
Å
Cell b
5.1742
Å
Cell c
9.0282
Å
α angle
73.35
°
β angle
73.35
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2ErAg4
Pr
1.00 · 12.5%
Dy
2.00 · 25.0%
Er
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.2962
eV/atom
Corrected total energy
-32.3287
eV
Raw total energy
-32.3287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
5.4911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

PrDyAg2 Dy4ErAg5 PrErAg2

Computed at

2022-07-12 07:13:36.947653

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: agm004800317).

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 agm004800317
data_agm004800317
_cell_length_a     5.17422
_cell_length_b     5.17422
_cell_length_c     9.02819
_cell_angle_alpha  73.34794
_cell_angle_beta   73.34794
_cell_angle_gamma  60.00000
_cell_volume       197.53345
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75156 0.75156 0.74532 1.00000
  Dy2 Dy 0.24844 0.24844 0.25468 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.37987 0.37987 0.86039 1.00000
  Ag2 Ag 0.87246 0.87246 0.38261 1.00000
  Ag3 Ag 0.12754 0.12754 0.61739 1.00000
  Ag4 Ag 0.62013 0.62013 0.13961 1.00000
Get direct link