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Ac2InCu

Alexandria ALEX

Alex-ID: agm005659214 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ac2InCu
Alex-ID
agm005659214
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
248.75
ų
Cell a
3.9325
Å
Cell b
5.6660
Å
Cell c
11.1637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2InCu
Ac
4.00 · 50.0%
In
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.2031
eV/atom
Corrected total energy
-31.9176
eV
Raw total energy
-31.9176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
7.4842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8368_spg59

Decomposition

Ac5In3 AcIn AcCu2

Computed at

2023-07-11 23:58:07.055032

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: agm005659214).

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 agm005659214
data_agm005659214
_cell_length_a     3.93252
_cell_length_b     5.66602
_cell_length_c     11.16372
_cell_angle_alpha  90.00004
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.74666
_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 0.00000 0.25000 0.11166 1.00000
  Ac2 Ac 0.00000 0.75000 0.88834 1.00000
  Ac3 Ac 0.00000 0.25000 0.64821 1.00000
  Ac4 Ac 0.00000 0.75000 0.35179 1.00000
  In1 In 0.50000 0.25000 0.38222 1.00000
  In2 In 0.50000 0.75000 0.61778 1.00000
  Cu1 Cu 0.50000 0.25000 0.87959 1.00000
  Cu2 Cu 0.50000 0.75000 0.12041 1.00000
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