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Ac3(Rh2Au)2

Alexandria ALEX

Alex-ID: agm005673237 · Space group: P3m1 (#156)

Basic Information

Formula
Ac3(Rh2Au)2
Alex-ID
agm005673237
Elements
3
Sites
18
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
443.31
ų
Cell a
4.5076
Å
Cell b
4.5076
Å
Cell c
25.1932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Rh2Au)2
Ac
6.00 · 33.3%
Rh
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.5947
eV/atom
Corrected total energy
-107.2770
eV
Raw total energy
-107.2770
eV

Electronic Structure

Indirect band gap
0.0149
eV
Direct band gap
0.0747
eV
DOS at Fermi level
13.0818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_689_spg187

Decomposition

AcRh2 AcAu2

Computed at

2023-06-28 02:21:25.846829

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: agm005673237).

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 agm005673237
data_agm005673237
_cell_length_a     4.50761
_cell_length_b     4.50761
_cell_length_c     25.19320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       443.30885
_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 0.33333 0.66667 0.25988 1.00000
  Ac2 Ac 0.33333 0.66667 0.58820 1.00000
  Ac3 Ac 0.33333 0.66667 0.91785 1.00000
  Ac4 Ac 0.33333 0.66667 0.07341 1.00000
  Ac5 Ac 0.33333 0.66667 0.41551 1.00000
  Ac6 Ac 0.33333 0.66667 0.74519 1.00000
  Rh1 Rh 0.66667 0.33333 0.50157 1.00000
  Rh2 Rh 0.66667 0.33333 0.83197 1.00000
  Rh3 Rh 0.66667 0.33333 0.99778 1.00000
  Rh4 Rh 0.66667 0.33333 0.33561 1.00000
  Rh5 Rh 0.66667 0.33333 0.66671 1.00000
  Rh6 Rh 1.00000 1.00000 0.33580 1.00000
  Rh7 Rh 1.00000 1.00000 0.66671 1.00000
  Rh8 Rh 1.00000 1.00000 0.99741 1.00000
  Au1 Au 0.00000 0.00000 0.18134 1.00000
  Au2 Au 0.00000 0.00000 0.50162 1.00000
  Au3 Au 0.00000 0.00000 0.83168 1.00000
  Au4 Au 0.66667 0.33333 0.15177 1.00000
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