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DyFeIr

Alexandria ALEX

Alex-ID: agm005691654 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
DyFeIr
Alex-ID
agm005691654
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.02
ų
Cell a
5.0381
Å
Cell b
5.2541
Å
Cell c
5.2541
Å
α angle
63.85
°
β angle
61.35
°
γ angle
61.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFeIr
Dy
2.00 · 33.3%
Fe
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.5512
eV/atom
Corrected total energy
-47.1619
eV
Raw total energy
-47.1619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.6592
Total magnetisation
4.5819
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Dy2FeIr3 Dy5Ir3 Fe

Computed at

2023-06-17 07:28:55.704052

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: agm005691654).

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 agm005691654
data_agm005691654
_cell_length_a     5.03808
_cell_length_b     5.25412
_cell_length_c     5.25412
_cell_angle_alpha  63.85416
_cell_angle_beta   61.35112
_cell_angle_gamma  61.35112
_cell_volume       103.02027
_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 0.87776 0.37224 0.37224 1.00000
  Dy2 Dy 0.12224 0.62776 0.62776 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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