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Ac3MgSn3

Alexandria ALEX

Alex-ID: agm005936331 · Space group: C2/m (#12)

Basic Information

Formula
Ac3MgSn3
Alex-ID
agm005936331
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.87
ų
Cell a
4.9436
Å
Cell b
6.7386
Å
Cell c
15.3073
Å
α angle
82.69
°
β angle
80.71
°
γ angle
68.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3MgSn3
Ac
6.00 · 42.9%
Mg
2.00 · 14.3%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.6501
eV/atom
Corrected total energy
-60.9578
eV
Raw total energy
-60.9578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
9.6416
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB3C3_556_spg12

Decomposition

Ac2MgSn2 AcSn

Computed at

2023-08-06 08:22:24.209011

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: agm005936331).

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 agm005936331
data_agm005936331
_cell_length_a     4.94361
_cell_length_b     6.73861
_cell_length_c     15.30727
_cell_angle_alpha  82.68721
_cell_angle_beta   80.70724
_cell_angle_gamma  68.48085
_cell_volume       466.87402
_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 0.52281 0.33461 0.61977 1.00000
  Ac2 Ac 0.47719 0.66539 0.38023 1.00000
  Ac3 Ac 0.25653 0.26153 0.22540 1.00000
  Ac4 Ac 0.74347 0.73847 0.77460 1.00000
  Ac5 Ac 0.40105 0.27852 0.91939 1.00000
  Ac6 Ac 0.59895 0.72148 0.08061 1.00000
  Mg1 Mg 0.76605 0.06748 0.40043 1.00000
  Mg2 Mg 0.23395 0.93252 0.59957 1.00000
  Sn1 Sn 0.86059 0.72874 0.55008 1.00000
  Sn2 Sn 0.13941 0.27126 0.44992 1.00000
  Sn3 Sn 0.12129 0.83308 0.92433 1.00000
  Sn4 Sn 0.87871 0.16692 0.07567 1.00000
  Sn5 Sn 0.96901 0.83019 0.23180 1.00000
  Sn6 Sn 0.03099 0.16981 0.76820 1.00000
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