Navigation

HEAS Data Platform · Materials Science Database

Ac3Sn5Au6

Alexandria ALEX

Alex-ID: agm005705892 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ac3Sn5Au6
Alex-ID
agm005705892
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
711.43
ų
Cell a
4.8266
Å
Cell b
10.3745
Å
Cell c
14.2076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sn5Au6
Ac
6.00 · 21.4%
Sn
10.00 · 35.7%
Au
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.6403
eV/atom
Corrected total energy
-121.9369
eV
Raw total energy
-121.9369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Ac(SnAu)2 AcSnAu AcAu3

Computed at

2023-06-30 14:49:42.731700

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: agm005705892).

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 agm005705892
data_agm005705892
_cell_length_a     4.82661
_cell_length_b     10.37453
_cell_length_c     14.20760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       711.42841
_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 0.24650 0.68552 1.00000
  Ac2 Ac 0.50000 0.75350 0.18552 1.00000
  Ac3 Ac 0.50000 0.75350 0.81448 1.00000
  Ac4 Ac 0.00000 0.23765 0.00000 1.00000
  Ac5 Ac 0.50000 0.76235 0.50000 1.00000
  Ac6 Ac 0.00000 0.24650 0.31448 1.00000
  Sn1 Sn 0.00000 0.52188 0.86549 1.00000
  Sn2 Sn 0.00000 0.87924 0.66018 1.00000
  Sn3 Sn 0.00000 0.79024 0.00000 1.00000
  Sn4 Sn 0.50000 0.47812 0.63451 1.00000
  Sn5 Sn 0.50000 0.20976 0.50000 1.00000
  Sn6 Sn 0.00000 0.52188 0.13451 1.00000
  Sn7 Sn 0.50000 0.47812 0.36549 1.00000
  Sn8 Sn 0.00000 0.87924 0.33982 1.00000
  Sn9 Sn 0.50000 0.12076 0.83982 1.00000
  Sn10 Sn 0.50000 0.12076 0.16018 1.00000
  Au1 Au 0.00000 0.98187 0.84744 1.00000
  Au2 Au 0.50000 0.01813 0.65256 1.00000
  Au3 Au 0.50000 0.38550 0.82988 1.00000
  Au4 Au 0.50000 0.54038 0.00000 1.00000
  Au5 Au 0.00000 0.45962 0.50000 1.00000
  Au6 Au 0.00000 0.61450 0.67012 1.00000
  Au7 Au 0.00000 0.61450 0.32988 1.00000
  Au8 Au 0.50000 0.95722 0.00000 1.00000
  Au9 Au 0.00000 0.98187 0.15256 1.00000
  Au10 Au 0.50000 0.38550 0.17012 1.00000
  Au11 Au 0.00000 0.04278 0.50000 1.00000
  Au12 Au 0.50000 0.01813 0.34744 1.00000
Get direct link