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HoSc(H3Au)2

Alexandria ALEX

Alex-ID: agm007724052 · Space group: C2/c (#15)

Basic Information

Formula
HoSc(H3Au)2
Alex-ID
agm007724052
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
206.65
ų
Cell a
6.0538
Å
Cell b
6.0537
Å
Cell c
5.9487
Å
α angle
101.43
°
β angle
101.43
°
γ angle
96.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc(H3Au)2
Ho
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-0.4087
eV/atom
Corrected total energy
-81.9809
eV
Raw total energy
-81.9809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0936
eV
DOS at Fermi level
5.3481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

HoH11 ScH3 ScAu4 HoH3

Computed at

2025-05-27 05:01:43

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: agm007724052).

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 agm007724052
data_agm007724052
_cell_length_a     6.05378
_cell_length_b     6.05371
_cell_length_c     5.94872
_cell_angle_alpha  101.42659
_cell_angle_beta   101.42679
_cell_angle_gamma  96.74165
_cell_volume       206.64853
_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 0.18071 0.81926 0.24998 1.00000
  Ho2 Ho 0.81929 0.18074 0.75002 1.00000
  Sc1 Sc 0.58220 0.41779 0.25000 1.00000
  Sc2 Sc 0.41780 0.58221 0.75000 1.00000
  H1 H 0.91288 0.45448 0.12599 1.00000
  H2 H 0.54552 0.08713 0.37401 1.00000
  H3 H 0.08712 0.54552 0.87401 1.00000
  H4 H 0.45448 0.91287 0.62599 1.00000
  H5 H 0.20401 0.17978 0.07434 1.00000
  H6 H 0.82022 0.79597 0.42562 1.00000
  H7 H 0.79599 0.82022 0.92566 1.00000
  H8 H 0.17978 0.20403 0.57438 1.00000
  H9 H 0.37562 0.59052 0.41126 1.00000
  H10 H 0.40953 0.62443 0.08876 1.00000
  H11 H 0.62438 0.40948 0.58874 1.00000
  H12 H 0.59047 0.37557 0.91124 1.00000
  Au1 Au 0.31325 0.05494 0.83516 1.00000
  Au2 Au 0.94505 0.68675 0.66484 1.00000
  Au3 Au 0.68675 0.94506 0.16484 1.00000
  Au4 Au 0.05495 0.31325 0.33516 1.00000
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