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Ho2CoC4

Alexandria ALEX

Alex-ID: agm006064366 · Space group: Ibam (#72)

Basic Information

Formula
Ho2CoC4
Alex-ID
agm006064366
Elements
3
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
179.25
ų
Cell a
5.0378
Å
Cell b
6.5623
Å
Cell c
6.5623
Å
α angle
69.02
°
β angle
67.43
°
γ angle
67.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2CoC4
C
8.00 · 57.1%
Co
2.00 · 14.3%
Ho
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.2817
eV/atom
Corrected total energy
-110.2970
eV
Raw total energy
-110.2970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
6.9090
Total magnetisation
0.5649
μB

Additional Information

Prototype ID

AB2C4_195_spg72

Decomposition

Ho4C7 HoCoC2 C

Computed at

2023-09-05 08:33:21

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: agm006064366).

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 agm006064366
data_agm006064366
_cell_length_a     5.03784
_cell_length_b     6.56229
_cell_length_c     6.56229
_cell_angle_alpha  69.02485
_cell_angle_beta   67.42779
_cell_angle_gamma  67.42779
_cell_volume       179.25060
_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
  C1 C 0.12745 0.21337 0.53172 1.00000
  C2 C 0.87255 0.78663 0.46828 1.00000
  C3 C 0.62745 0.53172 0.21337 1.00000
  C4 C 0.37255 0.46828 0.78663 1.00000
  C5 C 0.07857 0.09075 0.75211 1.00000
  C6 C 0.92143 0.90925 0.24789 1.00000
  C7 C 0.57857 0.75211 0.09075 1.00000
  C8 C 0.42143 0.24789 0.90925 1.00000
  Co1 Co 0.25000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.00000 0.00000 1.00000
  Ho1 Ho 0.35485 0.80446 0.48583 1.00000
  Ho2 Ho 0.64515 0.19554 0.51417 1.00000
  Ho3 Ho 0.85485 0.48583 0.80446 1.00000
  Ho4 Ho 0.14515 0.51417 0.19554 1.00000
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