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Dy8In2Ir3

Alexandria ALEX

Alex-ID: agm005643205 · Space group: Cmmm (#65)

Basic Information

Formula
Dy8In2Ir3
Alex-ID
agm005643205
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
355.87
ų
Cell a
4.9341
Å
Cell b
9.8818
Å
Cell c
8.8124
Å
α angle
124.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8In2Ir3
Dy
8.00 · 61.5%
In
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.5097
eV/atom
Corrected total energy
-75.5783
eV
Raw total energy
-75.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

Dy21(In2Ir5)2 Dy11In9Ir4 Dy4InIr

Computed at

2023-06-15 19:38:49.546330

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: agm005643205).

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 agm005643205
data_agm005643205
_cell_length_a     4.93406
_cell_length_b     9.88183
_cell_length_c     8.81239
_cell_angle_alpha  124.08159
_cell_angle_beta   90.00018
_cell_angle_gamma  89.99999
_cell_volume       355.87050
_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 1.00000 0.61114 0.22219 1.00000
  Dy2 Dy 0.00000 0.38886 0.77781 1.00000
  Dy3 Dy 1.00000 0.11372 0.22749 1.00000
  Dy4 Dy 0.00000 0.88628 0.77251 1.00000
  Dy5 Dy 0.50000 0.64124 0.77552 1.00000
  Dy6 Dy 0.50000 0.13424 0.77533 1.00000
  Dy7 Dy 0.50000 0.86576 0.22467 1.00000
  Dy8 Dy 0.50000 0.35876 0.22448 1.00000
  In1 In 0.50000 0.25567 0.51064 1.00000
  In2 In 0.50000 0.74433 0.48936 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25328 0.99991 1.00000
  Ir3 Ir 0.00000 0.74672 0.00009 1.00000
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