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DyGeIr

Alexandria ALEX

Alex-ID: agm070110075 · Space group: I4/mmm (#139)

Basic Information

Formula
DyGeIr
Alex-ID
agm070110075
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.49
ų
Cell a
7.4688
Å
Cell b
7.4688
Å
Cell c
7.4688
Å
α angle
147.71
°
β angle
147.71
°
γ angle
46.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGeIr
Dy
2.00 · 33.3%
Ge
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.8612
eV/atom
Corrected total energy
-41.3313
eV
Raw total energy
-41.3313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0792
eV
DOS at Fermi level
4.2087
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_532_spg69

Decomposition

DyGeIr

Computed at

2025-04-16 00:49:26

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: agm070110075).

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 agm070110075
data_agm070110075
_cell_length_a     7.46882
_cell_length_b     7.46882
_cell_length_c     7.46882
_cell_angle_alpha  147.70811
_cell_angle_beta   147.70811
_cell_angle_gamma  46.31644
_cell_volume       118.49132
_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 0.34509 0.34509 0.00000 1.00000
  Dy2 Dy 0.65491 0.65491 0.00000 1.00000
  Ge1 Ge 0.11669 0.11669 0.00000 1.00000
  Ge2 Ge 0.88331 0.88331 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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