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Hf2RhAu6

Alexandria ALEX

Alex-ID: agm050257564 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Hf2RhAu6
Alex-ID
agm050257564
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
320.24
ų
Cell a
8.9896
Å
Cell b
8.9896
Å
Cell c
3.9627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2RhAu6
Hf
4.00 · 22.2%
Rh
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5016
eV/atom
Corrected total energy
-102.8746
eV
Raw total energy
-102.8746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
2.3676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Hf2RhAu6

Computed at

2024-12-11 23:10:42

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: agm050257564).

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 agm050257564
data_agm050257564
_cell_length_a     8.98959
_cell_length_b     8.98959
_cell_length_c     3.96274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.24038
_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 0.34795 0.34795 0.00000 1.00000
  Hf2 Hf 0.15205 0.84795 0.50000 1.00000
  Hf3 Hf 0.84795 0.15205 0.50000 1.00000
  Hf4 Hf 0.65205 0.65205 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.67310 0.99589 0.00000 1.00000
  Au2 Au 0.99589 0.67310 0.00000 1.00000
  Au3 Au 0.32767 0.67233 0.00000 1.00000
  Au4 Au 0.17233 0.17233 0.50000 1.00000
  Au5 Au 0.50411 0.17310 0.50000 1.00000
  Au6 Au 0.82690 0.49589 0.50000 1.00000
  Au7 Au 0.32690 0.00411 0.00000 1.00000
  Au8 Au 0.00411 0.32690 0.00000 1.00000
  Au9 Au 0.67233 0.32767 0.00000 1.00000
  Au10 Au 0.82767 0.82767 0.50000 1.00000
  Au11 Au 0.49589 0.82690 0.50000 1.00000
  Au12 Au 0.17310 0.50411 0.50000 1.00000
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