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Ac3Mg(SnAu3)2

Alexandria ALEX

Alex-ID: agm011674136 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac3Mg(SnAu3)2
Alex-ID
agm011674136
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
320.33
ų
Cell a
6.4742
Å
Cell b
6.4742
Å
Cell c
8.8247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Mg(SnAu3)2
Ac
3.00 · 25.0%
Mg
1.00 · 8.3%
Sn
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.6044
eV/atom
Corrected total energy
-48.8421
eV
Raw total energy
-48.8421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_27_spg164

Decomposition

Ac(MgAu2)2 AcAu3 Ac(SnAu)2 AcSnAu

Computed at

2024-05-29 19:33:25.052581

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: agm011674136).

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 agm011674136
data_agm011674136
_cell_length_a     6.47417
_cell_length_b     6.47417
_cell_length_c     8.82465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       320.32892
_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 0.33333 0.66667 0.62880 1.00000
  Ac2 Ac 0.66667 0.33333 0.37120 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.66667 0.33333 0.97216 1.00000
  Sn2 Sn 0.33333 0.66667 0.02784 1.00000
  Au1 Au 0.64125 0.82063 0.29051 1.00000
  Au2 Au 0.17937 0.35875 0.29051 1.00000
  Au3 Au 0.17937 0.82063 0.29051 1.00000
  Au4 Au 0.82063 0.64125 0.70949 1.00000
  Au5 Au 0.35875 0.17937 0.70949 1.00000
  Au6 Au 0.82063 0.17937 0.70949 1.00000
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