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Ho4HC2

Alexandria ALEX

Alex-ID: agm006564566 · Space group: Fd-3m (#227)

Basic Information

Formula
Ho4HC2
Alex-ID
agm006564566
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
264.30
ų
Cell a
7.2034
Å
Cell b
7.2034
Å
Cell c
7.2034
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4HC2
Ho
8.00 · 57.1%
H
2.00 · 14.3%
C
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.3826
eV/atom
Corrected total energy
-85.3595
eV
Raw total energy
-85.3595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0762
Total magnetisation
1.8099
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

Ho6H2C3 Ho2C

Computed at

2024-03-01 03:14:03.645945

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: agm006564566).

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 agm006564566
data_agm006564566
_cell_length_a     7.20343
_cell_length_b     7.20343
_cell_length_c     7.20343
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       264.30388
_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 0.35267 0.88244 0.88244 1.00000
  Ho2 Ho 0.89733 0.36756 0.36756 1.00000
  Ho3 Ho 0.88244 0.35267 0.88244 1.00000
  Ho4 Ho 0.88244 0.88244 0.35267 1.00000
  Ho5 Ho 0.88244 0.88244 0.88244 1.00000
  Ho6 Ho 0.36756 0.89733 0.36756 1.00000
  Ho7 Ho 0.36756 0.36756 0.89733 1.00000
  Ho8 Ho 0.36756 0.36756 0.36756 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.75000 0.75000 0.75000 1.00000
  C1 C 0.62500 0.12500 0.12500 1.00000
  C2 C 0.12500 0.62500 0.12500 1.00000
  C3 C 0.12500 0.12500 0.62500 1.00000
  C4 C 0.12500 0.12500 0.12500 1.00000
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