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Dy2Ga3Ir4

Alexandria ALEX

Alex-ID: agm034817154 · Space group: Cmce (#64)

Basic Information

Formula
Dy2Ga3Ir4
Alex-ID
agm034817154
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
315.20
ų
Cell a
8.1176
Å
Cell b
8.1176
Å
Cell c
7.3399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ga3Ir4
Dy
4.00 · 22.2%
Ga
6.00 · 33.3%
Ir
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.7401
eV/atom
Corrected total energy
-120.7998
eV
Raw total energy
-120.7998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Dy2Ga5Ir3 Dy3Ga2Ir7 Ga5Ir3

Computed at

2024-12-05 04:35:43

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: agm034817154).

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 agm034817154
data_agm034817154
_cell_length_a     8.11765
_cell_length_b     8.11765
_cell_length_c     7.33989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.33180
_cell_volume       315.19741
_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 0.60369 0.39631 0.59045 1.00000
  Dy2 Dy 0.39631 0.60369 0.40955 1.00000
  Dy3 Dy 0.89631 0.10369 0.09045 1.00000
  Dy4 Dy 0.10369 0.89631 0.90955 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.01552 0.48448 0.75000 1.00000
  Ga4 Ga 0.48448 0.01552 0.25000 1.00000
  Ga5 Ga 0.98448 0.51552 0.25000 1.00000
  Ga6 Ga 0.51552 0.98448 0.75000 1.00000
  Ir1 Ir 0.18331 0.31669 0.75000 1.00000
  Ir2 Ir 0.31669 0.18331 0.25000 1.00000
  Ir3 Ir 0.81669 0.68331 0.25000 1.00000
  Ir4 Ir 0.68331 0.81669 0.75000 1.00000
  Ir5 Ir 0.67547 0.32453 0.98029 1.00000
  Ir6 Ir 0.32453 0.67547 0.01971 1.00000
  Ir7 Ir 0.82453 0.17547 0.48029 1.00000
  Ir8 Ir 0.17547 0.82453 0.51971 1.00000
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