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HoCu2SbH6

Alexandria ALEX

Alex-ID: agm008015666 · Space group: C2/c (#15)

Basic Information

Formula
HoCu2SbH6
Alex-ID
agm008015666
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
201.93
ų
Cell a
7.0741
Å
Cell b
7.0741
Å
Cell c
4.2674
Å
α angle
85.02
°
β angle
85.02
°
γ angle
107.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCu2SbH6
Ho
2.00 · 10.0%
Cu
4.00 · 20.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2588
eV/atom
Formation energy
-0.0587
eV/atom
Corrected total energy
-74.0929
eV
Raw total energy
-74.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
4.6298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_755_spg15

Decomposition

HoH3 Cu SbH3

Computed at

2024-10-22 08:34:07.210575

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: agm008015666).

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 agm008015666
data_agm008015666
_cell_length_a     7.07411
_cell_length_b     7.07411
_cell_length_c     4.26741
_cell_angle_alpha  85.01682
_cell_angle_beta   85.01682
_cell_angle_gamma  107.08970
_cell_volume       201.93162
_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 0.15909 0.84091 0.25000 1.00000
  Ho2 Ho 0.84091 0.15909 0.75000 1.00000
  Cu1 Cu 0.32366 0.17247 0.69452 1.00000
  Cu2 Cu 0.82753 0.67634 0.80548 1.00000
  Cu3 Cu 0.67634 0.82753 0.30548 1.00000
  Cu4 Cu 0.17247 0.32366 0.19452 1.00000
  Sb1 Sb 0.61226 0.38774 0.25000 1.00000
  Sb2 Sb 0.38774 0.61226 0.75000 1.00000
  H1 H 0.94189 0.31519 0.17923 1.00000
  H2 H 0.68481 0.05811 0.32077 1.00000
  H3 H 0.05811 0.68481 0.82077 1.00000
  H4 H 0.31519 0.94189 0.67923 1.00000
  H5 H 0.12683 0.12456 0.97254 1.00000
  H6 H 0.87544 0.87317 0.52746 1.00000
  H7 H 0.87317 0.87544 0.02746 1.00000
  H8 H 0.12456 0.12683 0.47254 1.00000
  H9 H 0.18914 0.52242 0.41300 1.00000
  H10 H 0.47758 0.81086 0.08700 1.00000
  H11 H 0.81086 0.47758 0.58700 1.00000
  H12 H 0.52242 0.18914 0.91300 1.00000
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