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HoH7C2

Alexandria ALEX

Alex-ID: agm006201599 · Space group: P1 (#1)

Basic Information

Formula
HoH7C2
Alex-ID
agm006201599
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.08
ų
Cell a
3.7414
Å
Cell b
11.2357
Å
Cell c
3.4262
Å
α angle
125.47
°
β angle
64.85
°
γ angle
98.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Ho
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2929
eV/atom
Formation energy
-0.1806
eV/atom
Corrected total energy
-47.5107
eV
Raw total energy
-47.5107
eV

Electronic Structure

Indirect band gap
0.1743
eV
Direct band gap
0.2552
eV
DOS at Fermi level
0.7216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1059_spg38

Decomposition

HoH3 H4C C

Computed at

2024-02-06 17:04:29

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: agm006201599).

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 agm006201599
data_agm006201599
_cell_length_a     3.74141
_cell_length_b     11.23571
_cell_length_c     3.42618
_cell_angle_alpha  125.47151
_cell_angle_beta   64.84653
_cell_angle_gamma  98.12422
_cell_volume       105.08416
_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
  H1 H 0.06671 0.06097 0.99220 1.00000
  H2 H 0.98029 0.75332 0.42583 1.00000
  H3 H 0.66292 0.61302 0.27477 1.00000
  H4 H 0.79788 0.06831 0.70009 1.00000
  H5 H 0.58318 0.74898 0.94569 1.00000
  H6 H 0.31811 0.07095 0.45843 1.00000
  H7 H 0.02013 0.61325 0.50662 1.00000
  C1 C 0.03901 0.11780 0.82835 1.00000
  C2 C 0.81179 0.68186 0.53772 1.00000
  Ho1 Ho 0.95235 0.32893 0.79845 1.00000
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