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AcIn3Cu

Alexandria ALEX

Alex-ID: agm070056930 · Space group: I4mm (#107)

Basic Information

Formula
AcIn3Cu
Alex-ID
agm070056930
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
128.33
ų
Cell a
4.6903
Å
Cell b
4.6903
Å
Cell c
6.7132
Å
α angle
69.54
°
β angle
110.46
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIn3Cu
Ac
1.00 · 20.0%
In
3.00 · 60.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3261
eV/atom
Corrected total energy
-18.2078
eV
Raw total energy
-18.2078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1066_spg8

Decomposition

AcIn3Cu

Computed at

2025-04-13 21:57:29

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: agm070056930).

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 agm070056930
data_agm070056930
_cell_length_a     4.69029
_cell_length_b     4.69029
_cell_length_c     6.71324
_cell_angle_alpha  69.54225
_cell_angle_beta   110.45775
_cell_angle_gamma  89.85077
_cell_volume       128.32568
_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 0.30467 0.69533 0.90539 1.00000
  In1 In 0.06632 0.43344 0.42726 1.00000
  In2 In 0.56656 0.93368 0.42726 1.00000
  In3 In 0.90074 0.09926 0.09601 1.00000
  Cu1 Cu 0.68018 0.31982 0.65391 1.00000
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