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Ho5(HC)2

Alexandria ALEX

Alex-ID: agm007019825 · Space group: C2/m (#12)

Basic Information

Formula
Ho5(HC)2
Alex-ID
agm007019825
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.38
ų
Cell a
6.1447
Å
Cell b
6.1447
Å
Cell c
8.3244
Å
α angle
77.89
°
β angle
77.89
°
γ angle
33.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(HC)2
Ho
5.00 · 55.6%
H
2.00 · 22.2%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.3745
eV/atom
Corrected total energy
-51.1900
eV
Raw total energy
-51.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8581
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_230_spg12

Decomposition

HoH2 Ho2C

Computed at

2024-03-26 00:54:03.756809

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: agm007019825).

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 agm007019825
data_agm007019825
_cell_length_a     6.14472
_cell_length_b     6.14472
_cell_length_c     8.32440
_cell_angle_alpha  77.88991
_cell_angle_beta   77.88991
_cell_angle_gamma  33.97813
_cell_volume       171.38162
_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 0.38046 0.38046 0.87919 1.00000
  Ho2 Ho 0.61954 0.61954 0.12081 1.00000
  Ho3 Ho 0.70574 0.70574 0.67062 1.00000
  Ho4 Ho 0.29426 0.29426 0.32938 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
  H1 H 0.22942 0.22942 0.09452 1.00000
  H2 H 0.77058 0.77058 0.90548 1.00000
  C1 C 0.65188 0.65188 0.39431 1.00000
  C2 C 0.34812 0.34812 0.60569 1.00000
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