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AcIn2

Alexandria ALEX

Alex-ID: agm010211237 · Space group: C2/c (#15)

Basic Information

Formula
AcIn2
Alex-ID
agm010211237
Elements
2
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
194.89
ų
Cell a
4.7886
Å
Cell b
4.7886
Å
Cell c
9.1422
Å
α angle
74.88
°
β angle
105.12
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIn2
Ac
2.00 · 33.3%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.4203
eV/atom
Corrected total energy
-21.8174
eV
Raw total energy
-21.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_753_spg15

Decomposition

AcIn2

Computed at

2025-04-15 18:12:52

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: agm010211237).

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 agm010211237
data_agm010211237
_cell_length_a     4.78858
_cell_length_b     4.78858
_cell_length_c     9.14221
_cell_angle_alpha  74.87777
_cell_angle_beta   105.12223
_cell_angle_gamma  90.15439
_cell_volume       194.88716
_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 0.36985 0.36985 0.75000 1.00000
  Ac2 Ac 0.63015 0.63015 0.25000 1.00000
  In1 In 0.90857 0.79186 0.91598 1.00000
  In2 In 0.09143 0.20814 0.08402 1.00000
  In3 In 0.79186 0.90857 0.58402 1.00000
  In4 In 0.20814 0.09143 0.41598 1.00000
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