Navigation

HEAS Data Platform · Materials Science Database

NdDy(ErAg2)2

Alexandria ALEX

Alex-ID: agm034864030 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdDy(ErAg2)2
Alex-ID
agm034864030
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
195.02
ų
Cell a
5.1686
Å
Cell b
5.1686
Å
Cell c
7.3003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy(ErAg2)2
Nd
1.00 · 12.5%
Dy
1.00 · 12.5%
Er
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-32.3392
eV
Raw total energy
-32.3392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.2864
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC2D4_62_spg10

Decomposition

Dy2ErAg3 DyEr2Ag3 NdErAg2

Computed at

2025-06-30 16:56:43

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: agm034864030).

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 agm034864030
data_agm034864030
_cell_length_a     5.16860
_cell_length_b     5.16860
_cell_length_c     7.30028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.02303
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.75990 1.00000
  Ag2 Ag 0.00000 0.50000 0.24010 1.00000
  Ag3 Ag 0.50000 0.00000 0.24010 1.00000
  Ag4 Ag 0.50000 0.00000 0.75990 1.00000
Get direct link