Navigation

HEAS Data Platform · Materials Science Database

PmDy(HoAg2)2

Alexandria ALEX

Alex-ID: agm025369871 · Space group: R-3m (#166)

Basic Information

Formula
PmDy(HoAg2)2
Alex-ID
agm025369871
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.04
ų
Cell a
8.9643
Å
Cell b
8.9643
Å
Cell c
8.9643
Å
α angle
33.46
°
β angle
33.46
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy(HoAg2)2
Pm
1.00 · 12.5%
Dy
1.00 · 12.5%
Ho
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.3103
eV/atom
Corrected total energy
-32.3989
eV
Raw total energy
-32.3989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
4.7586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PmHoAg2 DyHo2Ag3 PmDy4Ag5

Computed at

2025-01-22 05:02:01

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: agm025369871).

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 agm025369871
data_agm025369871
_cell_length_a     8.96425
_cell_length_b     8.96425
_cell_length_c     8.96425
_cell_angle_alpha  33.46152
_cell_angle_beta   33.46152
_cell_angle_gamma  33.46152
_cell_volume       195.03549
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25075 0.25075 0.25075 1.00000
  Ho2 Ho 0.74925 0.74925 0.74925 1.00000
  Ag1 Ag 0.87710 0.87710 0.87710 1.00000
  Ag2 Ag 0.62659 0.62659 0.62659 1.00000
  Ag3 Ag 0.12290 0.12290 0.12290 1.00000
  Ag4 Ag 0.37341 0.37341 0.37341 1.00000
Get direct link