Navigation

HEAS Data Platform · Materials Science Database

HfAgB

Alexandria ALEX

Alex-ID: agm003036232 · Space group: C2/m (#12)

Basic Information

Formula
HfAgB
Alex-ID
agm003036232
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.69
ų
Cell a
3.1760
Å
Cell b
6.1337
Å
Cell c
4.8488
Å
α angle
79.91
°
β angle
89.93
°
γ angle
74.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAgB
B
2.00 · 33.3%
Hf
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3597
eV/atom
Formation energy
-0.1881
eV/atom
Corrected total energy
-40.0927
eV
Raw total energy
-40.0927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
3.8316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

HfAg Ag HfB2

Computed at

2023-03-28 08:40:58.742840

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: agm003036232).

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 agm003036232
data_agm003036232
_cell_length_a     3.17598
_cell_length_b     6.13371
_cell_length_c     4.84882
_cell_angle_alpha  79.91402
_cell_angle_beta   89.93034
_cell_angle_gamma  74.91197
_cell_volume       89.69421
_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
  B1 B 0.50533 0.52362 0.02064 1.00000
  B2 B 0.00873 0.51675 0.17098 1.00000
  Hf1 Hf 0.40753 0.71792 0.42834 1.00000
  Hf2 Hf 0.10657 0.32244 0.76328 1.00000
  Ag1 Ag 0.69172 0.15150 0.31753 1.00000
  Ag2 Ag 0.82253 0.88888 0.87409 1.00000
Get direct link