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DyHo3Al4

Alexandria ALEX

Alex-ID: agm005976293 · Space group: P4/mmm (#123)

Basic Information

Formula
DyHo3Al4
Alex-ID
agm005976293
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
369.20
ų
Cell a
5.0692
Å
Cell b
7.1835
Å
Cell c
10.1389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo3Al4
Al
8.00 · 50.0%
Ho
6.00 · 37.5%
Dy
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.3945
eV/atom
Corrected total energy
-72.9555
eV
Raw total energy
-72.9555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.1462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

HoAl DyAl

Computed at

2023-09-14 03:04:14.062364

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: agm005976293).

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 agm005976293
data_agm005976293
_cell_length_a     5.06916
_cell_length_b     7.18351
_cell_length_c     10.13889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.20150
_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
  Al1 Al 0.50000 0.75091 0.00000 1.00000
  Al2 Al 0.50000 0.75091 0.50000 1.00000
  Al3 Al 0.50000 0.24909 0.00000 1.00000
  Al4 Al 0.50000 0.24909 0.50000 1.00000
  Al5 Al 0.00070 0.75086 0.75000 1.00000
  Al6 Al 0.99930 0.75086 0.25000 1.00000
  Al7 Al 0.99930 0.24914 0.25000 1.00000
  Al8 Al 0.00070 0.24914 0.75000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50049 0.00000 0.75000 1.00000
  Ho4 Ho 0.49951 0.00000 0.25000 1.00000
  Ho5 Ho 0.50047 0.50000 0.75000 1.00000
  Ho6 Ho 0.49953 0.50000 0.25000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
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