Navigation

HEAS Data Platform · Materials Science Database

HfCo7B5

Alexandria ALEX

Alex-ID: agm003679549 · Space group: Imm2 (#44)

Basic Information

Formula
HfCo7B5
Alex-ID
agm003679549
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
118.11
ų
Cell a
4.3849
Å
Cell b
5.6340
Å
Cell c
5.6340
Å
α angle
81.61
°
β angle
67.10
°
γ angle
67.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCo7B5
Hf
1.00 · 7.7%
Co
7.00 · 53.8%
B
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2986
eV/atom
Formation energy
-0.1552
eV/atom
Corrected total energy
-95.2250
eV
Raw total energy
-95.2250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
10.9446
Total magnetisation
1.3627
μB

Additional Information

Prototype ID

AB5C7_34_spg44

Decomposition

HfCo3B2 CoB Co

Computed at

2022-04-10 05:53:18.363525

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: agm003679549).

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 agm003679549
data_agm003679549
_cell_length_a     4.38490
_cell_length_b     5.63399
_cell_length_c     5.63399
_cell_angle_alpha  81.60737
_cell_angle_beta   67.09858
_cell_angle_gamma  67.09858
_cell_volume       118.10502
_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
  Hf1 Hf 0.00553 0.99447 0.99447 1.00000
  Co1 Co 0.66554 0.33446 0.33446 1.00000
  Co2 Co 0.34839 0.65161 0.65161 1.00000
  Co3 Co 0.96738 0.37443 0.69081 1.00000
  Co4 Co 0.96738 0.69081 0.37443 1.00000
  Co5 Co 0.26480 0.23520 0.23520 1.00000
  Co6 Co 0.52560 0.76741 0.18140 1.00000
  Co7 Co 0.52560 0.18140 0.76741 1.00000
  B1 B 0.46613 0.99802 0.50091 1.00000
  B2 B 0.03493 0.99802 0.50091 1.00000
  B3 B 0.46613 0.50091 0.99802 1.00000
  B4 B 0.03493 0.50091 0.99802 1.00000
  B5 B 0.72767 0.77233 0.77233 1.00000
Get direct link