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HoH6C

Alexandria ALEX

Alex-ID: agm079722002 · Space group: Cm (#8)

Basic Information

Formula
HoH6C
Alex-ID
agm079722002
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
69.32
ų
Cell a
6.4990
Å
Cell b
3.8195
Å
Cell c
3.7653
Å
α angle
89.95
°
β angle
73.13
°
γ angle
52.77
°

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
0.3732
eV/atom
Formation energy
-0.1600
eV/atom
Corrected total energy
-34.5209
eV
Raw total energy
-34.5209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_440_spg2

Decomposition

HoH3 H4C C

Computed at

2025-06-25 21:58:05

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: agm079722002).

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 agm079722002
data_agm079722002
_cell_length_a     6.49898
_cell_length_b     3.81949
_cell_length_c     3.76534
_cell_angle_alpha  89.95299
_cell_angle_beta   73.13462
_cell_angle_gamma  52.77320
_cell_volume       69.32442
_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 0.71688 0.44267 0.81345 1.00000
  H1 H 0.56581 0.09960 0.88909 1.00000
  H2 H 0.25352 0.65305 0.54554 1.00000
  H3 H 0.26161 0.06778 0.77063 1.00000
  H4 H 0.91058 0.94411 0.21669 1.00000
  H5 H 0.94269 0.14032 0.20061 1.00000
  H6 H 0.26131 0.06760 0.31101 1.00000
  C1 C 0.33759 0.83487 0.50298 1.00000
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