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Dy4AlIr

Alexandria ALEX

Alex-ID: agm003755324 · Space group: C2/c (#15)

Basic Information

Formula
Dy4AlIr
Alex-ID
agm003755324
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.56
ų
Cell a
5.9629
Å
Cell b
8.4208
Å
Cell c
7.9888
Å
α angle
114.88
°
β angle
102.88
°
γ angle
106.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4AlIr
Dy
8.00 · 66.7%
Al
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.4561
eV/atom
Corrected total energy
-67.5166
eV
Raw total energy
-67.5166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
12.2669
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Dy4AlIr

Computed at

2022-04-18 06:01:17.657158

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: agm003755324).

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 agm003755324
data_agm003755324
_cell_length_a     5.96290
_cell_length_b     8.42082
_cell_length_c     7.98884
_cell_angle_alpha  114.87520
_cell_angle_beta   102.88248
_cell_angle_gamma  106.56384
_cell_volume       320.56225
_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 0.05153 0.21758 0.85991 1.00000
  Dy2 Dy 0.78051 0.70992 0.65060 1.00000
  Dy3 Dy 0.30838 0.64233 0.85991 1.00000
  Dy4 Dy 0.37009 0.94068 0.65060 1.00000
  Dy5 Dy 0.62991 0.05932 0.34940 1.00000
  Dy6 Dy 0.69162 0.35767 0.14009 1.00000
  Dy7 Dy 0.21949 0.29008 0.34940 1.00000
  Dy8 Dy 0.94847 0.78242 0.14009 1.00000
  Al1 Al 0.37713 0.62713 0.25425 1.00000
  Al2 Al 0.62287 0.37287 0.74575 1.00000
  Ir1 Ir 0.24992 0.99992 0.99983 1.00000
  Ir2 Ir 0.75008 0.00008 0.00017 1.00000
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