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PmDy(ErAg2)2

Alexandria ALEX

Alex-ID: agm024625189 · Space group: P4/mmm (#123)

Basic Information

Formula
PmDy(ErAg2)2
Alex-ID
agm024625189
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
386.99
ų
Cell a
7.2385
Å
Cell b
7.2385
Å
Cell c
7.3858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy(ErAg2)2
Pm
2.00 · 12.5%
Dy
2.00 · 12.5%
Er
4.00 · 25.0%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.3114
eV/atom
Corrected total energy
-64.7518
eV
Raw total energy
-64.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.9350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

PmEr2Ag3 Dy2ErAg3 PmDy4Ag5

Computed at

2025-01-20 10:38:41

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: agm024625189).

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 agm024625189
data_agm024625189
_cell_length_a     7.23851
_cell_length_b     7.23851
_cell_length_c     7.38578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.98525
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.24749 0.24749 0.23921 1.00000
  Ag2 Ag 0.24749 0.24749 0.76079 1.00000
  Ag3 Ag 0.75251 0.75251 0.23921 1.00000
  Ag4 Ag 0.75251 0.75251 0.76079 1.00000
  Ag5 Ag 0.24749 0.75251 0.76079 1.00000
  Ag6 Ag 0.75251 0.24749 0.76079 1.00000
  Ag7 Ag 0.24749 0.75251 0.23921 1.00000
  Ag8 Ag 0.75251 0.24749 0.23921 1.00000
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