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Ho10Sb2HAu4

Alexandria ALEX

Alex-ID: agm073029486 · Space group: I-42m (#121)

Basic Information

Formula
Ho10Sb2HAu4
Alex-ID
agm073029486
Elements
4
Sites
17
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
419.87
ų
Cell a
8.6389
Å
Cell b
8.6389
Å
Cell c
8.6389
Å
α angle
124.61
°
β angle
124.61
°
γ angle
82.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho10Sb2HAu4
Ho
10.00 · 58.8%
Sb
2.00 · 11.8%
H
1.00 · 5.9%
Au
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.7802
eV/atom
Corrected total energy
-83.6421
eV
Raw total energy
-83.6421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D10_65_spg121

Decomposition

HoH2 Ho5Sb3 HoAu Ho2Au

Computed at

2024-10-29 02:58:56

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: agm073029486).

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 agm073029486
data_agm073029486
_cell_length_a     8.63892
_cell_length_b     8.63892
_cell_length_c     8.63892
_cell_angle_alpha  124.60507
_cell_angle_beta   124.60507
_cell_angle_gamma  82.19321
_cell_volume       419.87401
_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 0.26231 0.26231 0.30995 1.00000
  Ho2 Ho 0.73769 0.04764 0.00000 1.00000
  Ho3 Ho 0.95236 0.95236 0.69005 1.00000
  Ho4 Ho 0.04764 0.73769 0.00000 1.00000
  Ho5 Ho 0.54952 0.54952 0.31268 1.00000
  Ho6 Ho 0.45048 0.76316 0.00000 1.00000
  Ho7 Ho 0.23684 0.23684 0.68732 1.00000
  Ho8 Ho 0.76316 0.45048 0.00000 1.00000
  Ho9 Ho 0.75000 0.25000 0.50000 1.00000
  Ho10 Ho 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.88700 0.88700 0.27467 1.00000
  Au2 Au 0.11300 0.38767 0.00000 1.00000
  Au3 Au 0.61233 0.61233 0.72533 1.00000
  Au4 Au 0.38767 0.11300 0.00000 1.00000
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