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Ac3(GaSn2)2

Alexandria ALEX

Alex-ID: agm005604568 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(GaSn2)2
Alex-ID
agm005604568
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.56
ų
Cell a
4.6729
Å
Cell b
6.7447
Å
Cell c
9.4638
Å
α angle
98.19
°
β angle
90.00
°
γ angle
110.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(GaSn2)2
Ac
3.00 · 33.3%
Ga
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.5890
eV/atom
Corrected total energy
-39.6962
eV
Raw total energy
-39.6962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_300_spg12

Decomposition

Ac3Sn5 AcGaSn AcSn3

Computed at

2023-06-27 01:25:36.778151

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: agm005604568).

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 agm005604568
data_agm005604568
_cell_length_a     4.67292
_cell_length_b     6.74475
_cell_length_c     9.46379
_cell_angle_alpha  98.19127
_cell_angle_beta   90.00000
_cell_angle_gamma  110.26800
_cell_volume       276.56182
_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 0.66840 0.33680 0.66772 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.33160 0.66320 0.33228 1.00000
  Ga1 Ga 0.65198 0.30396 0.32515 1.00000
  Ga2 Ga 0.34802 0.69604 0.67485 1.00000
  Sn1 Sn 0.69477 0.38953 0.04661 1.00000
  Sn2 Sn 0.30523 0.61047 0.95339 1.00000
  Sn3 Sn 0.96216 0.92432 0.64020 1.00000
  Sn4 Sn 0.03784 0.07568 0.35980 1.00000
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