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HoH6C

Alexandria ALEX

Alex-ID: agm076137063 · Space group: P1 (#1)

Basic Information

Formula
HoH6C
Alex-ID
agm076137063
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
75.32
ų
Cell a
3.6494
Å
Cell b
3.6672
Å
Cell c
6.4872
Å
α angle
76.33
°
β angle
77.78
°
γ angle
64.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH6C
Ho
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4561
eV/atom
Formation energy
-0.0772
eV/atom
Corrected total energy
-33.8584
eV
Raw total energy
-33.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2215_spg8

Decomposition

HoH3 H4C C

Computed at

2025-06-25 21:55:55

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: agm076137063).

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 agm076137063
data_agm076137063
_cell_length_a     3.64945
_cell_length_b     3.66718
_cell_length_c     6.48716
_cell_angle_alpha  76.33221
_cell_angle_beta   77.77932
_cell_angle_gamma  64.13898
_cell_volume       75.32406
_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 0.00490 0.83776 0.29609 1.00000
  H1 H 0.22539 0.86510 0.92684 1.00000
  H2 H 0.51253 0.00017 0.06659 1.00000
  H3 H 0.74230 0.50432 0.61115 1.00000
  H4 H 0.45274 0.27230 0.56353 1.00000
  H5 H 0.41199 0.22416 0.13040 1.00000
  H6 H 0.01538 0.84475 0.92951 1.00000
  C1 C 0.63476 0.45144 0.47589 1.00000
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