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Ac3CuSn3

Alexandria ALEX

Alex-ID: agm050200013 · Space group: Imm2 (#44)

Basic Information

Formula
Ac3CuSn3
Alex-ID
agm050200013
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
226.27
ų
Cell a
4.6273
Å
Cell b
4.8195
Å
Cell c
10.6810
Å
α angle
103.01
°
β angle
102.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CuSn3
Ac
3.00 · 42.9%
Cu
1.00 · 14.3%
Sn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.6034
eV/atom
Corrected total energy
-32.7176
eV
Raw total energy
-32.7176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.5150
Total magnetisation
0.4375
μB

Additional Information

Prototype ID

AB3C3_585_spg8

Decomposition

AcCuSn AcSn

Computed at

2025-05-02 01:09:11

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: agm050200013).

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 agm050200013
data_agm050200013
_cell_length_a     4.62730
_cell_length_b     4.81947
_cell_length_c     10.68100
_cell_angle_alpha  103.00853
_cell_angle_beta   102.51600
_cell_angle_gamma  89.99770
_cell_volume       226.27214
_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 0.67846 0.17844 0.35713 1.00000
  Ac2 Ac 0.31471 0.81477 0.62930 1.00000
  Ac3 Ac 0.00153 0.00094 0.00230 1.00000
  Cu1 Cu 0.57180 0.57276 0.14454 1.00000
  Sn1 Sn 0.85143 0.35124 0.70239 1.00000
  Sn2 Sn 0.13583 0.63602 0.27239 1.00000
  Sn3 Sn 0.44625 0.44583 0.89195 1.00000
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