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DyHoAu2

Alexandria ALEX

Alex-ID: agm067367294 · Space group: P2_1/m (#11)

Basic Information

Formula
DyHoAu2
Alex-ID
agm067367294
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
190.82
ų
Cell a
5.8038
Å
Cell b
4.6936
Å
Cell c
7.4002
Å
α angle
90.00
°
β angle
108.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoAu2
Dy
2.00 · 25.0%
Ho
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.8871
eV/atom
Corrected total energy
-38.5709
eV
Raw total energy
-38.5709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
4.6440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_75_spg71

Decomposition

HoAu DyAu

Computed at

2024-12-10 17:34:48

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: agm067367294).

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 agm067367294
data_agm067367294
_cell_length_a     5.80381
_cell_length_b     4.69358
_cell_length_c     7.40022
_cell_angle_alpha  90.00000
_cell_angle_beta   108.80803
_cell_angle_gamma  90.00000
_cell_volume       190.82300
_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 0.22249 0.25000 0.43005 1.00000
  Dy2 Dy 0.77751 0.75000 0.56995 1.00000
  Ho1 Ho 0.77807 0.75000 0.06979 1.00000
  Ho2 Ho 0.22193 0.25000 0.93021 1.00000
  Au1 Au 0.67717 0.25000 0.29285 1.00000
  Au2 Au 0.32283 0.75000 0.70715 1.00000
  Au3 Au 0.32226 0.75000 0.20349 1.00000
  Au4 Au 0.67774 0.25000 0.79651 1.00000
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