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HfAgB

Alexandria ALEX

Alex-ID: agm003036239 · Space group: R-3m (#166)

Basic Information

Formula
HfAgB
Alex-ID
agm003036239
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
90.06
ų
Cell a
3.1375
Å
Cell b
11.1680
Å
Cell c
3.1370
Å
α angle
73.72
°
β angle
60.00
°
γ angle
90.01
°

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
0.0788
eV/atom
Formation energy
-0.4689
eV/atom
Corrected total energy
-41.7778
eV
Raw total energy
-41.7778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1629
eV
DOS at Fermi level
3.4670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_651_spg166

Decomposition

HfAg Ag HfB2

Computed at

2023-03-28 08:41:16.583192

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: agm003036239).

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 agm003036239
data_agm003036239
_cell_length_a     3.13751
_cell_length_b     11.16798
_cell_length_c     3.13697
_cell_angle_alpha  73.71584
_cell_angle_beta   59.99610
_cell_angle_gamma  90.00651
_cell_volume       90.05842
_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 0.37378 0.51905 0.71790 1.00000
  B2 B 0.70841 0.52132 0.04864 1.00000
  Hf1 Hf 0.14809 0.68082 0.16941 1.00000
  Hf2 Hf 0.93407 0.35954 0.59717 1.00000
  Ag1 Ag 0.44901 0.13262 0.56690 1.00000
  Ag2 Ag 0.63273 0.90776 0.20016 1.00000
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