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Dy(GeIr2)2

Alexandria ALEX

Alex-ID: agm003461271 · Space group: Cmmm (#65)

Basic Information

Formula
Dy(GeIr2)2
Alex-ID
agm003461271
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.90
ų
Cell a
4.0642
Å
Cell b
4.1145
Å
Cell c
7.3448
Å
α angle
106.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(GeIr2)2
Dy
1.00 · 14.3%
Ge
2.00 · 28.6%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
-0.4276
eV/atom
Corrected total energy
-52.2758
eV
Raw total energy
-52.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_971_spg65

Decomposition

Dy4Ge9Ir13 Dy4Ge6Ir7 Ir

Computed at

2022-02-28 18:18:57.170643

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: agm003461271).

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 agm003461271
data_agm003461271
_cell_length_a     4.06417
_cell_length_b     4.11451
_cell_length_c     7.34482
_cell_angle_alpha  106.26591
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.90423
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.58696 0.17391 1.00000
  Ge2 Ge 0.50000 0.41304 0.82609 1.00000
  Ir1 Ir 0.50000 0.82028 0.64055 1.00000
  Ir2 Ir 0.00000 0.68336 0.36672 1.00000
  Ir3 Ir 0.50000 0.17972 0.35945 1.00000
  Ir4 Ir 0.00000 0.31664 0.63328 1.00000
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