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Dy2(HoIn)3

Alexandria ALEX

Alex-ID: agm010082953 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Dy2(HoIn)3
Alex-ID
agm010082953
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
462.05
ų
Cell a
9.0514
Å
Cell b
9.0514
Å
Cell c
6.5123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(HoIn)3
Dy
4.00 · 25.0%
Ho
6.00 · 37.5%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.3510
eV/atom
Corrected total energy
-68.1202
eV
Raw total energy
-68.1202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1508_spg193

Decomposition

Ho5In3 Dy5In3

Computed at

2024-04-22 12:09:29.578266

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: agm010082953).

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 agm010082953
data_agm010082953
_cell_length_a     9.05138
_cell_length_b     9.05138
_cell_length_c     6.51228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       462.05451
_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 0.33333 0.66667 0.00000 1.00000
  Dy2 Dy 0.66667 0.33333 0.50000 1.00000
  Dy3 Dy 0.66667 0.33333 0.00000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
  Ho1 Ho 0.00000 0.23458 0.75000 1.00000
  Ho2 Ho 0.23458 0.00000 0.75000 1.00000
  Ho3 Ho 0.76542 0.76542 0.75000 1.00000
  Ho4 Ho 0.00000 0.76542 0.25000 1.00000
  Ho5 Ho 0.76542 0.00000 0.25000 1.00000
  Ho6 Ho 0.23458 0.23458 0.25000 1.00000
  In1 In 0.00000 0.59828 0.75000 1.00000
  In2 In 0.59828 0.00000 0.75000 1.00000
  In3 In 0.40172 0.40172 0.75000 1.00000
  In4 In 0.00000 0.40172 0.25000 1.00000
  In5 In 0.40172 0.00000 0.25000 1.00000
  In6 In 0.59828 0.59828 0.25000 1.00000
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