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Ac3CuSn

Alexandria ALEX

Alex-ID: agm003714101 · Space group: P1 (#1)

Basic Information

Formula
Ac3CuSn
Alex-ID
agm003714101
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
349.66
ų
Cell a
5.8984
Å
Cell b
7.5709
Å
Cell c
7.8872
Å
α angle
96.89
°
β angle
89.67
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CuSn
Ac
6.00 · 60.0%
Cu
2.00 · 20.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-42.9502
eV
Raw total energy
-42.9502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
10.3005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4932_spg6

Decomposition

Ac5Sn3 AcCu2 Ac

Computed at

2022-04-15 21:05:27.131735

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: agm003714101).

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 agm003714101
data_agm003714101
_cell_length_a     5.89838
_cell_length_b     7.57092
_cell_length_c     7.88724
_cell_angle_alpha  96.88877
_cell_angle_beta   89.67484
_cell_angle_gamma  89.90419
_cell_volume       349.66471
_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 0.54345 0.99470 0.66084 1.00000
  Ac2 Ac 0.53932 0.35671 0.01719 1.00000
  Ac3 Ac 0.04473 0.18137 0.42014 1.00000
  Ac4 Ac 0.04437 0.65604 0.83586 1.00000
  Ac5 Ac 0.54583 0.49609 0.46715 1.00000
  Ac6 Ac 0.54634 0.89354 0.16488 1.00000
  Cu1 Cu 0.54468 0.66632 0.82566 1.00000
  Cu2 Cu 0.03510 0.44515 0.16221 1.00000
  Sn1 Sn 0.04618 0.72781 0.38931 1.00000
  Sn2 Sn 0.04118 0.12552 0.93364 1.00000
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