Navigation

HEAS Data Platform · Materials Science Database

Ho3BC3

Alexandria ALEX

Alex-ID: agm005994238 · Space group: Cmcm (#63)

Basic Information

Formula
Ho3BC3
Alex-ID
agm005994238
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.11
ų
Cell a
5.0439
Å
Cell b
6.4949
Å
Cell c
6.4948
Å
α angle
104.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3BC3
Ho
6.00 · 42.9%
B
2.00 · 14.3%
C
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2715
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-98.3592
eV
Raw total energy
-98.3592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
3.5795
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_46_spg11

Decomposition

Ho4C5 Ho2BC2 Ho2C

Computed at

2023-08-04 16:44:56.747496

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: agm005994238).

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 agm005994238
data_agm005994238
_cell_length_a     5.04387
_cell_length_b     6.49486
_cell_length_c     6.49484
_cell_angle_alpha  104.37173
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.10771
_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 0.25000 0.58785 0.84014 1.00000
  Ho2 Ho 0.25000 0.15987 0.41215 1.00000
  Ho3 Ho 0.25000 0.10368 0.89632 1.00000
  Ho4 Ho 0.75000 0.41215 0.15986 1.00000
  Ho5 Ho 0.75000 0.84013 0.58785 1.00000
  Ho6 Ho 0.75000 0.89632 0.10368 1.00000
  B1 B 0.75000 0.28947 0.71053 1.00000
  B2 B 0.25000 0.71053 0.28947 1.00000
  C1 C 0.75000 0.54519 0.82468 1.00000
  C2 C 0.75000 0.17531 0.45480 1.00000
  C3 C 0.75000 0.12103 0.87897 1.00000
  C4 C 0.25000 0.45481 0.17532 1.00000
  C5 C 0.25000 0.82469 0.54520 1.00000
  C6 C 0.25000 0.87897 0.12103 1.00000
Get direct link