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Ac3RhAu2

Alexandria ALEX

Alex-ID: agm034098052 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac3RhAu2
Alex-ID
agm034098052
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.39
ų
Cell a
10.0000
Å
Cell b
10.0000
Å
Cell c
10.0000
Å
α angle
154.18
°
β angle
154.18
°
γ angle
36.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3RhAu2
Ac
3.00 · 50.0%
Rh
1.00 · 16.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.7544
eV/atom
Corrected total energy
-30.7580
eV
Raw total energy
-30.7580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
2.7035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Ac3RhAu2

Computed at

2025-04-13 17:25:56

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: agm034098052).

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 agm034098052
data_agm034098052
_cell_length_a     9.99998
_cell_length_b     9.99998
_cell_length_c     9.99998
_cell_angle_alpha  154.18314
_cell_angle_beta   154.18314
_cell_angle_gamma  36.83347
_cell_volume       189.39413
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.84570 0.84570 0.00000 1.00000
  Ac3 Ac 0.15430 0.15430 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.67316 0.67316 0.00000 1.00000
  Au2 Au 0.32684 0.32684 0.00000 1.00000
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