Navigation

HEAS Data Platform · Materials Science Database

Ho2Al3AgAu4

Alexandria ALEX

Alex-ID: agm004530303 · Space group: P-4m2 (#115)

Basic Information

Formula
Ho2Al3AgAu4
Alex-ID
agm004530303
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
202.22
ų
Cell a
4.2226
Å
Cell b
4.2226
Å
Cell c
11.3413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Al3AgAu4
Ho
2.00 · 20.0%
Al
3.00 · 30.0%
Ag
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.5791
eV/atom
Corrected total energy
-42.1456
eV
Raw total energy
-42.1456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
4.0399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ho(AlAu)2 HoAu2 Ag

Computed at

2022-06-21 00:53:55.094619

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: agm004530303).

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 agm004530303
data_agm004530303
_cell_length_a     4.22257
_cell_length_b     4.22257
_cell_length_c     11.34127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.21600
_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
  Ho1 Ho 0.50000 0.00000 0.24793 1.00000
  Ho2 Ho 0.00000 0.50000 0.75207 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.87166 1.00000
  Al3 Al 0.00000 0.50000 0.12834 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.65578 1.00000
  Au4 Au 0.00000 0.50000 0.34422 1.00000
Get direct link