Navigation

HEAS Data Platform · Materials Science Database

Dy3ErIr4

Alexandria ALEX

Alex-ID: agm047352138 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Dy3ErIr4
Alex-ID
agm047352138
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
159.54
ų
Cell a
3.3303
Å
Cell b
3.5949
Å
Cell c
13.3259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErIr4
Dy
3.00 · 37.5%
Er
1.00 · 12.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.8263
eV/atom
Corrected total energy
-60.4283
eV
Raw total energy
-60.4283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
1.6958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Dy2ErIr3 Dy4Ir3 DyIr2

Computed at

2025-07-01 19:12:29

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: agm047352138).

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 agm047352138
data_agm047352138
_cell_length_a     3.33027
_cell_length_b     3.59494
_cell_length_c     13.32590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.53918
_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
  Dy1 Dy 0.50000 0.00000 0.74907 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.25093 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.37689 1.00000
  Ir2 Ir 0.00000 0.50000 0.62311 1.00000
  Ir3 Ir 0.00000 0.50000 0.87441 1.00000
  Ir4 Ir 0.00000 0.50000 0.12559 1.00000
Get direct link