Navigation

HEAS Data Platform · Materials Science Database

Ac4AgRh2Au

Alexandria ALEX

Alex-ID: agm004780418 · Space group: Cmcm (#63)

Basic Information

Formula
Ac4AgRh2Au
Alex-ID
agm004780418
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
512.21
ų
Cell a
4.3669
Å
Cell b
7.0914
Å
Cell c
17.3850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4AgRh2Au
Ac
8.00 · 50.0%
Ag
2.00 · 12.5%
Rh
4.00 · 25.0%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2012
eV/atom
Formation energy
-0.4407
eV/atom
Corrected total energy
-81.5824
eV
Raw total energy
-81.5824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.4483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

Ac6Rh3Au2 AcAg2 AcRh

Computed at

2023-01-28 18:15:02.526642

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: agm004780418).

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 agm004780418
data_agm004780418
_cell_length_a     4.36688
_cell_length_b     7.09137
_cell_length_c     17.38504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.93279
_cell_volume       512.21099
_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 0.27834 0.55667 0.09020 1.00000
  Ac2 Ac 0.72166 0.44333 0.59020 1.00000
  Ac3 Ac 0.72166 0.44333 0.90980 1.00000
  Ac4 Ac 0.27834 0.55667 0.40980 1.00000
  Ac5 Ac 0.00000 0.00000 0.50000 1.00000
  Ac6 Ac 0.00000 0.00000 0.00000 1.00000
  Ac7 Ac 0.45973 0.91945 0.75000 1.00000
  Ac8 Ac 0.54027 0.08055 0.25000 1.00000
  Ag1 Ag 0.15294 0.30587 0.75000 1.00000
  Ag2 Ag 0.84706 0.69413 0.25000 1.00000
  Rh1 Rh 0.37241 0.74481 0.56589 1.00000
  Rh2 Rh 0.62759 0.25519 0.06589 1.00000
  Rh3 Rh 0.62759 0.25519 0.43411 1.00000
  Rh4 Rh 0.37241 0.74481 0.93411 1.00000
  Au1 Au 0.79915 0.59830 0.75000 1.00000
  Au2 Au 0.20085 0.40170 0.25000 1.00000
Get direct link