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Ho3Al3Pt2Au

Alexandria ALEX

Alex-ID: agm034469878 · Space group: Pm (#6)

Basic Information

Formula
Ho3Al3Pt2Au
Alex-ID
agm034469878
Elements
4
Sites
36
Space group
Pm (#6)
Crystal system
monoclinic
Volume
719.88
ų
Cell a
7.0358
Å
Cell b
4.4151
Å
Cell c
23.1779
Å
α angle
90.00
°
β angle
88.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Al3Pt2Au
Ho
12.00 · 33.3%
Al
12.00 · 33.3%
Pt
8.00 · 22.2%
Au
4.00 · 11.1%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.0288
eV/atom
Corrected total energy
-198.7393
eV
Raw total energy
-198.7393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
22.6750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_12_spg6

Decomposition

Ho3Al3PtAu2 HoAlPt

Computed at

2025-01-30 16:40:55

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: agm034469878).

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 agm034469878
data_agm034469878
_cell_length_a     7.03584
_cell_length_b     4.41507
_cell_length_c     23.17790
_cell_angle_alpha  90.00000
_cell_angle_beta   88.97516
_cell_angle_gamma  90.00000
_cell_volume       719.87771
_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 0.50471 0.00000 0.93629 1.00000
  Ho2 Ho 0.52358 0.00000 0.60287 1.00000
  Ho3 Ho 0.51460 0.00000 0.27028 1.00000
  Ho4 Ho 0.00736 0.00000 0.89855 1.00000
  Ho5 Ho 0.03205 0.00000 0.56108 1.00000
  Ho6 Ho 0.02310 0.00000 0.22860 1.00000
  Ho7 Ho 0.48848 0.50000 0.72816 1.00000
  Ho8 Ho 0.47220 0.50000 0.39422 1.00000
  Ho9 Ho 0.46188 0.50000 0.06170 1.00000
  Ho10 Ho 0.98534 0.50000 0.77184 1.00000
  Ho11 Ho 0.98339 0.50000 0.43903 1.00000
  Ho12 Ho 0.97344 0.50000 0.10621 1.00000
  Al1 Al 0.66559 0.00000 0.81119 1.00000
  Al2 Al 0.65372 0.00000 0.47813 1.00000
  Al3 Al 0.64579 0.00000 0.14560 1.00000
  Al4 Al 0.17172 0.00000 0.68810 1.00000
  Al5 Al 0.16073 0.00000 0.35626 1.00000
  Al6 Al 0.15225 0.00000 0.02447 1.00000
  Al7 Al 0.34054 0.50000 0.85851 1.00000
  Al8 Al 0.35296 0.50000 0.52237 1.00000
  Al9 Al 0.34511 0.50000 0.18969 1.00000
  Al10 Al 0.83185 0.50000 0.97637 1.00000
  Al11 Al 0.85852 0.50000 0.64102 1.00000
  Al12 Al 0.84836 0.50000 0.30912 1.00000
  Pt1 Pt 0.28270 0.00000 0.46299 1.00000
  Pt2 Pt 0.27461 0.00000 0.13085 1.00000
  Pt3 Pt 0.20852 0.50000 0.96526 1.00000
  Pt4 Pt 0.23357 0.50000 0.63054 1.00000
  Pt5 Pt 0.22060 0.50000 0.29703 1.00000
  Pt6 Pt 0.71789 0.50000 0.86868 1.00000
  Pt7 Pt 0.72759 0.50000 0.53580 1.00000
  Pt8 Pt 0.71958 0.50000 0.20372 1.00000
  Au1 Au 0.78987 0.00000 0.70116 1.00000
  Au2 Au 0.77816 0.00000 0.36934 1.00000
  Au3 Au 0.76673 0.00000 0.03635 1.00000
  Au4 Au 0.28290 0.00000 0.79863 1.00000
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