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AcSbAu3

Alexandria ALEX

Alex-ID: agm005808467 · Space group: P2_1/c (#14)

Basic Information

Formula
AcSbAu3
Alex-ID
agm005808467
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
492.16
ų
Cell a
8.9318
Å
Cell b
6.1138
Å
Cell c
9.4877
Å
α angle
71.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSbAu3
Ac
4.00 · 20.0%
Sb
4.00 · 20.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.5971
eV/atom
Corrected total energy
-84.1938
eV
Raw total energy
-84.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
6.8339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8879_spg14

Decomposition

AcAu6 Sb2Au Ac3Sb4Au3

Computed at

2023-07-05 18:25:00.487276

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: agm005808467).

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 agm005808467
data_agm005808467
_cell_length_a     8.93184
_cell_length_b     6.11377
_cell_length_c     9.48770
_cell_angle_alpha  71.79514
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       492.16365
_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 0.88544 0.72351 0.24552 1.00000
  Ac2 Ac 0.11456 0.27649 0.75448 1.00000
  Ac3 Ac 0.38544 0.27649 0.25448 1.00000
  Ac4 Ac 0.61456 0.72351 0.74552 1.00000
  Sb1 Sb 0.25990 0.88305 0.60082 1.00000
  Sb2 Sb 0.74010 0.11695 0.39918 1.00000
  Sb3 Sb 0.75990 0.11695 0.89918 1.00000
  Sb4 Sb 0.24010 0.88305 0.10082 1.00000
  Au1 Au 0.04931 0.23162 0.41468 1.00000
  Au2 Au 0.95069 0.76838 0.58532 1.00000
  Au3 Au 0.54931 0.76838 0.08532 1.00000
  Au4 Au 0.45069 0.23162 0.91468 1.00000
  Au5 Au 0.54340 0.72222 0.40018 1.00000
  Au6 Au 0.45660 0.27778 0.59982 1.00000
  Au7 Au 0.04340 0.27778 0.09982 1.00000
  Au8 Au 0.95660 0.72222 0.90018 1.00000
  Au9 Au 0.21956 0.62049 0.41206 1.00000
  Au10 Au 0.78044 0.37951 0.58794 1.00000
  Au11 Au 0.71956 0.37951 0.08794 1.00000
  Au12 Au 0.28044 0.62049 0.91206 1.00000
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