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Ho4C3

Alexandria ALEX

Alex-ID: agm005533403 · Space group: I-43d (#220)

Basic Information

Formula
Ho4C3
Alex-ID
agm005533403
Elements
2
Sites
14
Space group
I-43d (#220)
Crystal system
cubic
Volume
240.77
ų
Cell a
6.7880
Å
Cell b
6.7880
Å
Cell c
6.7880
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4C3
Ho
8.00 · 57.1%
C
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.2601
eV/atom
Corrected total energy
-95.6131
eV
Raw total energy
-95.6131
eV

Electronic Structure

Indirect band gap
0.4944
eV
Direct band gap
0.4944
eV
DOS at Fermi level
0.0674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_9_spg220

Decomposition

Ho2C Ho4C5

Computed at

2023-05-27 19:27:34.763314

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: agm005533403).

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 agm005533403
data_agm005533403
_cell_length_a     6.78797
_cell_length_b     6.78797
_cell_length_c     6.78797
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       240.76740
_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 0.41021 0.50000 1.00000 1.00000
  Ho2 Ho 0.50000 0.41021 0.50000 1.00000
  Ho3 Ho 1.00000 0.00000 0.41021 1.00000
  Ho4 Ho 0.58979 0.08979 0.08979 1.00000
  Ho5 Ho 1.00000 0.00000 0.91021 1.00000
  Ho6 Ho 0.08979 0.58979 0.58979 1.00000
  Ho7 Ho 0.91021 0.50000 1.00000 1.00000
  Ho8 Ho 0.50000 0.91021 0.50000 1.00000
  C1 C 0.12500 0.37500 0.25000 1.00000
  C2 C 0.62500 0.75000 0.87500 1.00000
  C3 C 0.87500 0.25000 0.62500 1.00000
  C4 C 0.25000 0.87500 0.12500 1.00000
  C5 C 0.75000 0.62500 0.37500 1.00000
  C6 C 0.37500 0.12500 0.75000 1.00000
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