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Ac2Mg3Sn4

Alexandria ALEX

Alex-ID: agm003334849 · Space group: Cmce (#64)

Basic Information

Formula
Ac2Mg3Sn4
Alex-ID
agm003334849
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
508.46
ų
Cell a
6.6397
Å
Cell b
8.8586
Å
Cell c
9.2601
Å
α angle
90.00
°
β angle
111.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg3Sn4
Ac
4.00 · 22.2%
Mg
6.00 · 33.3%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.4980
eV/atom
Corrected total energy
-66.9884
eV
Raw total energy
-66.9884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.7552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Ac(MgSn)2 AcSn3 Ac4Mg5Sn6

Computed at

2022-01-29 21:11:44.214517

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: agm003334849).

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 agm003334849
data_agm003334849
_cell_length_a     6.63970
_cell_length_b     8.85858
_cell_length_c     9.26009
_cell_angle_alpha  90.00000
_cell_angle_beta   111.00884
_cell_angle_gamma  90.00000
_cell_volume       508.45678
_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 0.11408 0.58499 0.22816 1.00000
  Ac2 Ac 0.88592 0.41501 0.77184 1.00000
  Ac3 Ac 0.38592 0.08499 0.77184 1.00000
  Ac4 Ac 0.61408 0.91501 0.22816 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.53506 0.75000 0.57012 1.00000
  Mg4 Mg 0.96494 0.25000 0.42988 1.00000
  Mg5 Mg 0.46494 0.25000 0.42988 1.00000
  Mg6 Mg 0.03506 0.75000 0.57012 1.00000
  Sn1 Sn 0.70202 0.75000 0.90403 1.00000
  Sn2 Sn 0.79798 0.25000 0.09597 1.00000
  Sn3 Sn 0.29798 0.25000 0.09597 1.00000
  Sn4 Sn 0.20202 0.75000 0.90403 1.00000
  Sn5 Sn 0.18655 0.95420 0.37310 1.00000
  Sn6 Sn 0.81345 0.04580 0.62690 1.00000
  Sn7 Sn 0.31345 0.45420 0.62690 1.00000
  Sn8 Sn 0.68655 0.54580 0.37310 1.00000
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