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AcGa2Sn

Alexandria ALEX

Alex-ID: agm005694914 · Space group: Cmcm (#63)

Basic Information

Formula
AcGa2Sn
Alex-ID
agm005694914
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.98
ų
Cell a
4.5800
Å
Cell b
8.0371
Å
Cell c
6.5760
Å
α angle
90.00
°
β angle
110.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGa2Sn
Ac
2.00 · 25.0%
Ga
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2336
eV/atom
Formation energy
-0.3033
eV/atom
Corrected total energy
-30.7666
eV
Raw total energy
-30.7666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_759_spg63

Decomposition

AcGa4 AcSn3 Ac3Ga8

Computed at

2023-07-12 01:51:45.231490

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: agm005694914).

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 agm005694914
data_agm005694914
_cell_length_a     4.58002
_cell_length_b     8.03707
_cell_length_c     6.57595
_cell_angle_alpha  89.99999
_cell_angle_beta   110.32910
_cell_angle_gamma  90.00000
_cell_volume       226.98274
_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 0.08614 0.25000 0.17270 1.00000
  Ac2 Ac 0.91386 0.75000 0.82730 1.00000
  Ga1 Ga 0.76808 0.41212 0.53619 1.00000
  Ga2 Ga 0.23192 0.58788 0.46381 1.00000
  Ga3 Ga 0.76808 0.08788 0.53619 1.00000
  Ga4 Ga 0.23192 0.91212 0.46381 1.00000
  Sn1 Sn 0.61767 0.75000 0.23584 1.00000
  Sn2 Sn 0.38233 0.25000 0.76416 1.00000
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