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Ho6C8F

Alexandria ALEX

Alex-ID: agm072229907 · Space group: P1 (#1)

Basic Information

Formula
Ho6C8F
Alex-ID
agm072229907
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.10
ų
Cell a
4.2398
Å
Cell b
6.2502
Å
Cell c
9.2079
Å
α angle
93.69
°
β angle
92.63
°
γ angle
91.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6C8F
Ho
6.00 · 40.0%
C
8.00 · 53.3%
F
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-0.5749
eV/atom
Corrected total energy
-111.3060
eV
Raw total energy
-111.3060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2229
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_725_spg1

Decomposition

Ho4C7 Ho2CF2 Ho3C4

Computed at

2024-10-05 14:13:08.825127

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: agm072229907).

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 agm072229907
data_agm072229907
_cell_length_a     4.23978
_cell_length_b     6.25019
_cell_length_c     9.20786
_cell_angle_alpha  93.68541
_cell_angle_beta   92.63124
_cell_angle_gamma  91.75807
_cell_volume       243.10339
_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 0.75508 0.11289 0.12937 1.00000
  Ho2 Ho 0.20031 0.29038 0.47380 1.00000
  Ho3 Ho 0.30813 0.57837 0.14845 1.00000
  Ho4 Ho 0.16639 0.90271 0.82543 1.00000
  Ho5 Ho 0.71867 0.73647 0.49149 1.00000
  Ho6 Ho 0.62756 0.43196 0.80938 1.00000
  C1 C 0.31709 0.22649 0.00773 1.00000
  C2 C 0.61292 0.78421 0.94853 1.00000
  C3 C 0.04326 0.55226 0.67642 1.00000
  C4 C 0.63157 0.38866 0.34800 1.00000
  C5 C 0.06639 0.28404 0.93150 1.00000
  C6 C 0.88939 0.45884 0.28405 1.00000
  C7 C 0.29378 0.63222 0.61219 1.00000
  C8 C 0.86708 0.72917 0.02336 1.00000
  F1 F 0.50237 0.89134 0.29030 1.00000
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