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CaScIn2

Alexandria ALEX

Alex-ID: agm002812430 · Space group: I-42d (#122)

Basic Information

Formula
CaScIn2
Alex-ID
agm002812430
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
228.80
ų
Cell a
8.2206
Å
Cell b
8.2206
Å
Cell c
6.7270
Å
α angle
52.34
°
β angle
52.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaScIn2
Sc
2.00 · 25.0%
Ca
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4167
eV/atom
Formation energy
-0.0205
eV/atom
Corrected total energy
-27.9096
eV
Raw total energy
-27.9096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ScIn CaIn

Computed at

2017-02-21 00:45:36

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: agm002812430).

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 agm002812430
data_agm002812430
_cell_length_a     8.22058
_cell_length_b     8.22058
_cell_length_c     6.72700
_cell_angle_alpha  52.33711
_cell_angle_beta   52.33711
_cell_angle_gamma  90.00000
_cell_volume       228.80391
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  In1 In 0.64339 0.12500 0.25000 1.00000
  In2 In 0.10661 0.62500 0.25000 1.00000
  In3 In 0.37500 0.35661 0.75000 1.00000
  In4 In 0.87500 0.89339 0.75000 1.00000
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