Navigation

HEAS Data Platform · Materials Science Database

Ac2(RhAu)5

Alexandria ALEX

Alex-ID: agm005659048 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ac2(RhAu)5
Alex-ID
agm005659048
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
241.03
ų
Cell a
4.4798
Å
Cell b
5.5399
Å
Cell c
9.7120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(RhAu)5
Ac
2.00 · 16.7%
Rh
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.4107
eV/atom
Corrected total energy
-66.2889
eV
Raw total energy
-66.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
9.9299
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

AcRh3 AcAu3 Rh

Computed at

2023-06-19 06:04:25.485745

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: agm005659048).

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 agm005659048
data_agm005659048
_cell_length_a     4.47980
_cell_length_b     5.53990
_cell_length_c     9.71202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.02962
_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 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.75102 0.25643 1.00000
  Rh3 Rh 0.50000 0.24898 0.74357 1.00000
  Rh4 Rh 0.50000 0.24898 0.25643 1.00000
  Rh5 Rh 0.50000 0.75102 0.74357 1.00000
  Au1 Au 0.00000 0.50000 0.33400 1.00000
  Au2 Au 0.00000 0.00000 0.82318 1.00000
  Au3 Au 0.00000 0.00000 0.17682 1.00000
  Au4 Au 0.00000 0.50000 0.66600 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
Get direct link