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DyHoGa

Alexandria ALEX

Alex-ID: agm005683295 · Space group: P4/nmm (#129)

Basic Information

Formula
DyHoGa
Alex-ID
agm005683295
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
157.51
ų
Cell a
4.4653
Å
Cell b
4.4653
Å
Cell c
7.8998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoGa
Dy
2.00 · 33.3%
Ho
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.3425
eV/atom
Corrected total energy
-26.4784
eV
Raw total energy
-26.4784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
8.5938
Total magnetisation
0.0194
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Dy5Ho Ho3Ga2 Dy3Ga2

Computed at

2023-06-19 09:05:23.077498

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: agm005683295).

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 agm005683295
data_agm005683295
_cell_length_a     4.46533
_cell_length_b     4.46528
_cell_length_c     7.89979
_cell_angle_alpha  89.99676
_cell_angle_beta   90.00323
_cell_angle_gamma  89.99393
_cell_volume       157.51327
_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 0.75004 0.75004 0.00000 1.00000
  Dy2 Dy 0.24996 0.24996 1.00000 1.00000
  Ho1 Ho 0.75000 0.25000 0.36250 1.00000
  Ho2 Ho 0.25000 0.75000 0.63750 1.00000
  Ga1 Ga 0.25009 0.74991 0.26717 1.00000
  Ga2 Ga 0.74991 0.25009 0.73283 1.00000
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