Navigation

HEAS Data Platform · Materials Science Database

Ac5GaSn2

Alexandria ALEX

Alex-ID: agm003469860 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac5GaSn2
Alex-ID
agm003469860
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
280.81
ų
Cell a
7.6092
Å
Cell b
7.6093
Å
Cell c
7.2417
Å
α angle
121.66
°
β angle
121.65
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5GaSn2
Ac
5.00 · 62.5%
Ga
1.00 · 12.5%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
-0.3479
eV/atom
Corrected total energy
-34.3607
eV
Raw total energy
-34.3607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.7459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Ac5Sn3 Ac5Ga2Sn

Computed at

2022-03-23 20:44:15.156026

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: agm003469860).

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 agm003469860
data_agm003469860
_cell_length_a     7.60919
_cell_length_b     7.60928
_cell_length_c     7.24171
_cell_angle_alpha  121.66370
_cell_angle_beta   121.64557
_cell_angle_gamma  90.06844
_cell_volume       280.80971
_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 0.72214 0.22232 0.94449 1.00000
  Ac2 Ac 0.22218 0.22221 0.94424 1.00000
  Ac3 Ac 0.72214 0.72219 0.94445 1.00000
  Ac4 Ac 0.22220 0.72197 0.94418 1.00000
  Ac5 Ac 0.72223 0.72233 0.44462 1.00000
  Ga1 Ga 0.22197 0.22164 0.44338 1.00000
  Sn1 Sn 0.22219 0.72219 0.44430 1.00000
  Sn2 Sn 0.72196 0.22215 0.44433 1.00000
Get direct link