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Ho5(HC)2

Alexandria ALEX

Alex-ID: agm007240847 · Space group: C2/c (#15)

Basic Information

Formula
Ho5(HC)2
Alex-ID
agm007240847
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
334.13
ų
Cell a
8.9295
Å
Cell b
8.9295
Å
Cell c
6.5100
Å
α angle
74.54
°
β angle
74.54
°
γ angle
42.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(HC)2
Ho
10.00 · 55.6%
H
4.00 · 22.2%
C
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-100.7971
eV
Raw total energy
-100.7971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.7766
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

A2B2C5_263_spg46

Decomposition

HoH2 Ho2C

Computed at

2024-05-03 22:52:28.605532

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: agm007240847).

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 agm007240847
data_agm007240847
_cell_length_a     8.92955
_cell_length_b     8.92955
_cell_length_c     6.51003
_cell_angle_alpha  74.53636
_cell_angle_beta   74.53636
_cell_angle_gamma  42.19774
_cell_volume       334.12604
_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 0.71081 0.86340 0.79077 1.00000
  Ho2 Ho 0.13660 0.28919 0.70923 1.00000
  Ho3 Ho 0.86340 0.71081 0.29077 1.00000
  Ho4 Ho 0.28919 0.13660 0.20923 1.00000
  Ho5 Ho 0.24745 0.55143 0.82508 1.00000
  Ho6 Ho 0.75255 0.44857 0.17492 1.00000
  Ho7 Ho 0.55143 0.24745 0.32508 1.00000
  Ho8 Ho 0.44857 0.75255 0.67492 1.00000
  Ho9 Ho 0.21563 0.78437 0.25000 1.00000
  Ho10 Ho 0.78437 0.21563 0.75000 1.00000
  H1 H 0.04080 0.61426 0.56404 1.00000
  H2 H 0.95920 0.38574 0.43596 1.00000
  H3 H 0.61426 0.04080 0.06404 1.00000
  H4 H 0.38574 0.95920 0.93596 1.00000
  C1 C 0.00000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.50000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.50000 0.50000 0.50000 1.00000
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