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Ho6In2C

Alexandria ALEX

Alex-ID: agm005779705 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ho6In2C
Alex-ID
agm005779705
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
231.44
ų
Cell a
6.8914
Å
Cell b
6.8914
Å
Cell c
6.8918
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6In2C
Ho
6.00 · 66.7%
In
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.4064
eV/atom
Corrected total energy
-45.8917
eV
Raw total energy
-45.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.7369
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Ho9In3C2 Ho2In Ho

Computed at

2023-07-12 08:24:44.123596

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: agm005779705).

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 agm005779705
data_agm005779705
_cell_length_a     6.89136
_cell_length_b     6.89136
_cell_length_c     6.89176
_cell_angle_alpha  60.00001
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00410
_cell_volume       231.44014
_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 0.25471 0.25471 0.74481 1.00000
  Ho2 Ho 0.25495 0.74546 0.25453 1.00000
  Ho3 Ho 0.74505 0.25454 0.74547 1.00000
  Ho4 Ho 0.74546 0.25495 0.25453 1.00000
  Ho5 Ho 0.25454 0.74505 0.74547 1.00000
  Ho6 Ho 0.74529 0.74529 0.25519 1.00000
  In1 In 0.25000 0.25000 0.24988 1.00000
  In2 In 0.75000 0.75000 0.75012 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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