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Ac3(SbAu)4

Alexandria ALEX

Alex-ID: agm005708104 · Space group: Immm (#71)

Basic Information

Formula
Ac3(SbAu)4
Alex-ID
agm005708104
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
311.90
ų
Cell a
4.7250
Å
Cell b
4.5222
Å
Cell c
14.9588
Å
α angle
98.69
°
β angle
99.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(SbAu)4
Ac
3.00 · 27.3%
Sb
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-0.7097
eV/atom
Corrected total energy
-49.7305
eV
Raw total energy
-49.7305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

AcAu6 Sb2Au Ac3Sb4Au3

Computed at

2023-06-29 22:24:01.420558

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: agm005708104).

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 agm005708104
data_agm005708104
_cell_length_a     4.72500
_cell_length_b     4.52224
_cell_length_c     14.95881
_cell_angle_alpha  98.69396
_cell_angle_beta   99.08701
_cell_angle_gamma  89.99999
_cell_volume       311.90225
_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 0.34958 0.84958 0.69916 1.00000
  Ac2 Ac 0.65042 0.15042 0.30084 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.80532 0.30532 0.61063 1.00000
  Sb2 Sb 0.44426 0.44426 0.88853 1.00000
  Sb3 Sb 0.55574 0.55574 0.11147 1.00000
  Sb4 Sb 0.19468 0.69468 0.38937 1.00000
  Au1 Au 0.25473 0.25473 0.50946 1.00000
  Au2 Au 0.10153 0.60153 0.20306 1.00000
  Au3 Au 0.89847 0.39847 0.79694 1.00000
  Au4 Au 0.74527 0.74527 0.49054 1.00000
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