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AcSc3Au2

Alexandria ALEX

Alex-ID: agm071850490 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
AcSc3Au2
Alex-ID
agm071850490
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
155.50
ų
Cell a
6.3627
Å
Cell b
6.3627
Å
Cell c
4.4353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSc3Au2
Ac
1.00 · 16.7%
Sc
3.00 · 50.0%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
-0.4580
eV/atom
Corrected total energy
-32.4055
eV
Raw total energy
-32.4055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.2898
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Sc2Au Ac7Au3 AcAu

Computed at

2024-09-13 13:11:08.687867

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: agm071850490).

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 agm071850490
data_agm071850490
_cell_length_a     6.36274
_cell_length_b     6.36274
_cell_length_c     4.43530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.50391
_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 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.00000 1.00000
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