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HfScAu

Alexandria ALEX

Alex-ID: agm003141971 · Space group: Cm (#8)

Basic Information

Formula
HfScAu
Alex-ID
agm003141971
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.07
ų
Cell a
7.8432
Å
Cell b
3.2652
Å
Cell c
5.3561
Å
α angle
107.70
°
β angle
104.81
°
γ angle
78.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScAu
Sc
2.00 · 33.3%
Hf
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
-0.3887
eV/atom
Corrected total energy
-41.4569
eV
Raw total energy
-41.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
5.3505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_672_spg12

Decomposition

Hf2Au Sc2Au

Computed at

2015-04-27 05:58:01

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: agm003141971).

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 agm003141971
data_agm003141971
_cell_length_a     7.84316
_cell_length_b     3.26523
_cell_length_c     5.35613
_cell_angle_alpha  107.70013
_cell_angle_beta   104.81049
_cell_angle_gamma  78.01790
_cell_volume       125.07163
_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
  Sc1 Sc 0.17383 0.82291 0.85430 1.00000
  Sc2 Sc 0.80973 0.48765 0.81984 1.00000
  Hf1 Hf 0.03404 0.13582 0.34030 1.00000
  Hf2 Hf 0.38043 0.47760 0.37018 1.00000
  Au1 Au 0.70618 0.80208 0.34400 1.00000
  Au2 Au 0.49356 0.15993 0.84856 1.00000
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