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DyGe2Ir

Alexandria ALEX

Alex-ID: agm002152018 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
DyGe2Ir
Alex-ID
agm002152018
Elements
3
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
307.85
ų
Cell a
4.2668
Å
Cell b
8.9056
Å
Cell c
9.4878
Å
α angle
117.99
°
β angle
102.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGe2Ir
Ge
8.00 · 50.0%
Ir
4.00 · 25.0%
Dy
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8052
eV/atom
Corrected total energy
-103.6812
eV
Raw total energy
-103.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
4.5503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_201_spg71

Decomposition

DyGe2Ir

Computed at

2023-03-01 18:16:29.695137

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: agm002152018).

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 agm002152018
data_agm002152018
_cell_length_a     4.26678
_cell_length_b     8.90559
_cell_length_c     9.48779
_cell_angle_alpha  117.99005
_cell_angle_beta   102.99443
_cell_angle_gamma  90.00000
_cell_volume       307.85471
_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
  Ge1 Ge 0.07639 0.57639 0.15277 1.00000
  Ge2 Ge 0.29838 0.95129 0.59675 1.00000
  Ge3 Ge 0.29838 0.64546 0.59675 1.00000
  Ge4 Ge 0.70162 0.04871 0.40325 1.00000
  Ge5 Ge 0.92243 0.92243 0.84486 1.00000
  Ge6 Ge 0.92361 0.42361 0.84723 1.00000
  Ge7 Ge 0.07757 0.07757 0.15514 1.00000
  Ge8 Ge 0.70162 0.35454 0.40325 1.00000
  Ir1 Ir 0.14512 0.89549 0.29024 1.00000
  Ir2 Ir 0.85488 0.10451 0.70976 1.00000
  Ir3 Ir 0.85488 0.60525 0.70976 1.00000
  Ir4 Ir 0.14512 0.39475 0.29024 1.00000
  Dy1 Dy 0.29483 0.29483 0.58967 1.00000
  Dy2 Dy 0.50000 0.25972 0.00000 1.00000
  Dy3 Dy 0.50000 0.74028 0.00000 1.00000
  Dy4 Dy 0.70517 0.70517 0.41033 1.00000
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