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Dy2YErIr4

Alexandria ALEX

Alex-ID: agm036084366 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy2YErIr4
Alex-ID
agm036084366
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.23
ų
Cell a
8.3853
Å
Cell b
8.3853
Å
Cell c
8.3853
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YErIr4
Dy
2.00 · 25.0%
Y
1.00 · 12.5%
Er
1.00 · 12.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.8205
eV/atom
Corrected total energy
-62.2412
eV
Raw total energy
-62.2412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.8571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_882_spg12

Decomposition

Y2ErIr3 Dy2ErIr3 Dy2Y2Ir3 YIr2

Computed at

2024-11-26 13:16:57.677092

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: agm036084366).

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 agm036084366
data_agm036084366
_cell_length_a     8.38528
_cell_length_b     8.38528
_cell_length_c     8.38528
_cell_angle_alpha  33.52958
_cell_angle_beta   33.52958
_cell_angle_gamma  33.52958
_cell_volume       160.22577
_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 0.25027 0.25027 0.25027 1.00000
  Dy2 Dy 0.74973 0.74973 0.74973 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.62567 0.62567 0.62567 1.00000
  Ir2 Ir 0.12423 0.12423 0.12423 1.00000
  Ir3 Ir 0.87577 0.87577 0.87577 1.00000
  Ir4 Ir 0.37433 0.37433 0.37433 1.00000
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