Navigation

HEAS Data Platform · Materials Science Database

Sc2In5

Alexandria ALEX

Alex-ID: agm009754752 · Space group: Cmmm (#65)

Basic Information

Formula
Sc2In5
Alex-ID
agm009754752
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.92
ų
Cell a
3.2407
Å
Cell b
7.6292
Å
Cell c
7.6306
Å
α angle
64.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2In5
Sc
2.00 · 28.6%
In
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.2268
eV/atom
Corrected total energy
-28.0991
eV
Raw total energy
-28.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_271_spg12

Decomposition

Sc3In7 ScIn3

Computed at

2024-04-01 03:03:31

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: agm009754752).

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 agm009754752
data_agm009754752
_cell_length_a     3.24069
_cell_length_b     7.62915
_cell_length_c     7.63057
_cell_angle_alpha  64.95824
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.92230
_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
  Sc1 Sc 0.50000 0.79545 0.79369 1.00000
  Sc2 Sc 0.50000 0.20455 0.20631 1.00000
  In1 In 0.00000 0.81163 0.44154 1.00000
  In2 In 0.00000 0.18837 0.55846 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.00000 0.44155 0.81330 1.00000
  In5 In 0.00000 0.55845 0.18670 1.00000
Get direct link