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Dy3Ho6In

Alexandria ALEX

Alex-ID: agm005996923 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Dy3Ho6In
Alex-ID
agm005996923
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
611.39
ų
Cell a
5.5303
Å
Cell b
9.5854
Å
Cell c
12.6506
Å
α angle
114.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho6In
Dy
6.00 · 30.0%
Ho
12.00 · 60.0%
In
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.0677
eV/atom
Corrected total energy
-89.4570
eV
Raw total energy
-89.4570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
29.2951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1096_spg11

Decomposition

DyHo3In2 Dy2Ho7 Dy2In

Computed at

2023-09-15 19:08:19

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: agm005996923).

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 agm005996923
data_agm005996923
_cell_length_a     5.53028
_cell_length_b     9.58538
_cell_length_c     12.65059
_cell_angle_alpha  114.25816
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       611.39394
_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 0.75000 0.84455 0.36957 1.00000
  Dy2 Dy 0.25000 0.15545 0.63043 1.00000
  Dy3 Dy 0.75000 0.37874 0.77878 1.00000
  Dy4 Dy 0.25000 0.62126 0.22122 1.00000
  Dy5 Dy 0.75000 0.20091 0.97293 1.00000
  Dy6 Dy 0.25000 0.79909 0.02707 1.00000
  Ho1 Ho 0.75000 0.60837 0.06944 1.00000
  Ho2 Ho 0.25000 0.39163 0.93056 1.00000
  Ho3 Ho 0.75000 0.02177 0.17381 1.00000
  Ho4 Ho 0.25000 0.97823 0.82619 1.00000
  Ho5 Ho 0.75000 0.97729 0.66881 1.00000
  Ho6 Ho 0.25000 0.02271 0.33119 1.00000
  Ho7 Ho 0.75000 0.24748 0.48827 1.00000
  Ho8 Ho 0.25000 0.75252 0.51173 1.00000
  Ho9 Ho 0.75000 0.45116 0.29724 1.00000
  Ho10 Ho 0.25000 0.54884 0.70276 1.00000
  Ho11 Ho 0.75000 0.78721 0.86142 1.00000
  Ho12 Ho 0.25000 0.21279 0.13858 1.00000
  In1 In 0.75000 0.61547 0.58335 1.00000
  In2 In 0.25000 0.38453 0.41665 1.00000
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