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NdY(ErAg2)2

Alexandria ALEX

Alex-ID: agm034658322 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdY(ErAg2)2
Alex-ID
agm034658322
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
195.15
ų
Cell a
5.1483
Å
Cell b
5.1483
Å
Cell c
7.3627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.3094
eV/atom
Corrected total energy
-34.2409
eV
Raw total energy
-34.2409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.1839
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

NdErAg2 Y2ErAg3 YEr2Ag3

Computed at

2025-02-26 06:05:05

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: agm034658322).

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 agm034658322
data_agm034658322
_cell_length_a     5.14833
_cell_length_b     5.14833
_cell_length_c     7.36265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.14961
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.23469 1.00000
  Ag2 Ag 0.50000 0.00000 0.76531 1.00000
  Ag3 Ag 0.00000 0.50000 0.23469 1.00000
  Ag4 Ag 0.00000 0.50000 0.76531 1.00000
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