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Dy3Ga3Ir2

Alexandria ALEX

Alex-ID: agm002276261 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Ga3Ir2
Alex-ID
agm002276261
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.61
ų
Cell a
4.4345
Å
Cell b
5.2281
Å
Cell c
7.9632
Å
α angle
101.23
°
β angle
106.12
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ga3Ir2
Ir
2.00 · 25.0%
Ga
3.00 · 37.5%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-0.6714
eV/atom
Corrected total energy
-45.9921
eV
Raw total energy
-45.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0541
eV
DOS at Fermi level
4.0529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1_spg12

Decomposition

Dy3(GaIr)2 Dy3Ga5Ir DyGaIr

Computed at

2018-12-31 10:41:42

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: agm002276261).

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 agm002276261
data_agm002276261
_cell_length_a     4.43451
_cell_length_b     5.22811
_cell_length_c     7.96316
_cell_angle_alpha  101.23368
_cell_angle_beta   106.11779
_cell_angle_gamma  90.31994
_cell_volume       173.61464
_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
  Ir1 Ir 0.78836 0.88603 0.57682 1.00000
  Ir2 Ir 0.21164 0.11397 0.42318 1.00000
  Ga1 Ga 0.36354 0.91320 0.72747 1.00000
  Ga2 Ga 0.50000 0.49999 0.00000 1.00000
  Ga3 Ga 0.63646 0.08682 0.27253 1.00000
  Dy1 Dy 0.83558 0.41511 0.67479 1.00000
  Dy2 Dy 0.16443 0.58489 0.32521 1.00000
  Dy3 Dy 1.00000 1.00000 1.00000 1.00000
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