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Ac2ScIn3

Alexandria ALEX

Alex-ID: agm005685701 · Space group: Cm (#8)

Basic Information

Formula
Ac2ScIn3
Alex-ID
agm005685701
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
187.93
ų
Cell a
4.9522
Å
Cell b
6.8405
Å
Cell c
6.4941
Å
α angle
75.44
°
β angle
67.59
°
γ angle
68.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ScIn3
Ac
2.00 · 33.3%
Sc
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.3710
eV/atom
Corrected total energy
-25.0834
eV
Raw total energy
-25.0834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1134
eV
DOS at Fermi level
5.1870
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_2906_spg8

Decomposition

Ac2ScIn3

Computed at

2023-08-24 20:13:28.631019

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: agm005685701).

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 agm005685701
data_agm005685701
_cell_length_a     4.95225
_cell_length_b     6.84054
_cell_length_c     6.49405
_cell_angle_alpha  75.44151
_cell_angle_beta   67.58633
_cell_angle_gamma  68.77830
_cell_volume       187.93491
_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 0.55658 0.18733 0.69951 1.00000
  Ac2 Ac 0.43759 0.81674 0.30808 1.00000
  Sc1 Sc 0.16975 0.40872 0.25178 1.00000
  In1 In 0.84297 0.58422 0.72984 1.00000
  In2 In 0.83562 0.20760 0.12115 1.00000
  In3 In 0.15748 0.79539 0.88964 1.00000
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