Navigation

HEAS Data Platform · Materials Science Database

HoRuC

Alexandria ALEX

Alex-ID: agm005671003 · Space group: Imma (#74)

Basic Information

Formula
HoRuC
Alex-ID
agm005671003
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
100.06
ų
Cell a
3.9385
Å
Cell b
4.9153
Å
Cell c
6.0434
Å
α angle
66.00
°
β angle
71.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoRuC
Ho
2.00 · 33.3%
Ru
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.2257
eV/atom
Corrected total energy
-47.5104
eV
Raw total energy
-47.5104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
4.2786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_59_spg109

Decomposition

Ho7Ru4C9 HoRu3C HoRu2

Computed at

2023-06-17 03:27:28.024977

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: agm005671003).

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 agm005671003
data_agm005671003
_cell_length_a     3.93854
_cell_length_b     4.91528
_cell_length_c     6.04336
_cell_angle_alpha  66.00427
_cell_angle_beta   71.26531
_cell_angle_gamma  89.99998
_cell_volume       100.05912
_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 0.61027 0.85583 0.28834 1.00000
  Ho2 Ho 0.38973 0.14417 0.71166 1.00000
  Ru1 Ru 0.83531 0.58627 0.82746 1.00000
  Ru2 Ru 0.16469 0.41373 0.17254 1.00000
  C1 C 0.36458 0.61569 0.76863 1.00000
  C2 C 0.63542 0.38431 0.23137 1.00000
Get direct link