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Dy(Ho3In)2

Alexandria ALEX

Alex-ID: agm003501802 · Space group: I-42m (#121)

Basic Information

Formula
Dy(Ho3In)2
Alex-ID
agm003501802
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
294.65
ų
Cell a
6.2452
Å
Cell b
6.2452
Å
Cell c
8.7506
Å
α angle
110.91
°
β angle
110.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Ho3In)2
Dy
1.00 · 11.1%
Ho
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.5684
eV/atom
Formation energy
0.3373
eV/atom
Corrected total energy
-34.5783
eV
Raw total energy
-34.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_929_spg121

Decomposition

DyHo3In2 Ho2In Dy2Ho7

Computed at

2022-02-24 21:53:50.784276

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: agm003501802).

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 agm003501802
data_agm003501802
_cell_length_a     6.24521
_cell_length_b     6.24521
_cell_length_c     8.75060
_cell_angle_alpha  110.90654
_cell_angle_beta   110.90654
_cell_angle_gamma  90.00000
_cell_volume       294.64901
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.90901 0.26461 0.17362 1.00000
  Ho2 Ho 0.73539 0.73539 0.82638 1.00000
  Ho3 Ho 0.26461 0.90901 0.17362 1.00000
  Ho4 Ho 0.09099 0.09099 0.82638 1.00000
  Ho5 Ho 0.75000 0.25000 0.50000 1.00000
  Ho6 Ho 0.25000 0.75000 0.50000 1.00000
  In1 In 0.28672 0.28672 0.57344 1.00000
  In2 In 0.71328 0.71328 0.42656 1.00000
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