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Ho2Co6H

Alexandria ALEX

Alex-ID: agm006541985 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho2Co6H
Alex-ID
agm006541985
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
119.68
ų
Cell a
5.6509
Å
Cell b
5.6509
Å
Cell c
4.3279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Co6H
Ho
2.00 · 22.2%
Co
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
0.0352
eV/atom
Corrected total energy
-54.8226
eV
Raw total energy
-54.8226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9296
Total magnetisation
6.4472
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

Ho2Co17 HoCo3 HoH2

Computed at

2024-07-09 21:42:25.284613

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: agm006541985).

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 agm006541985
data_agm006541985
_cell_length_a     5.65090
_cell_length_b     5.65090
_cell_length_c     4.32786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.68468
_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 0.66667 0.33333 0.23654 1.00000
  Ho2 Ho 0.33333 0.66667 0.76346 1.00000
  Co1 Co 0.29005 0.14502 0.73282 1.00000
  Co2 Co 0.85498 0.14502 0.73282 1.00000
  Co3 Co 0.85498 0.70995 0.73282 1.00000
  Co4 Co 0.70995 0.85498 0.26718 1.00000
  Co5 Co 0.14502 0.85498 0.26718 1.00000
  Co6 Co 0.14502 0.29005 0.26718 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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