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Sc2InRh2

Alexandria ALEX

Alex-ID: agm002943571 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2InRh2
Alex-ID
agm002943571
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.74
ų
Cell a
3.9212
Å
Cell b
3.9212
Å
Cell c
7.2946
Å
α angle
74.41
°
β angle
74.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2InRh2
Sc
2.00 · 40.0%
Rh
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4577
eV/atom
Formation energy
-0.3885
eV/atom
Corrected total energy
-32.0781
eV
Raw total energy
-32.0781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Sc3InRh4 Sc5(In2Rh)2

Computed at

2017-11-09 19:22:04

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: agm002943571).

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 agm002943571
data_agm002943571
_cell_length_a     3.92118
_cell_length_b     3.92118
_cell_length_c     7.29458
_cell_angle_alpha  74.40869
_cell_angle_beta   74.40869
_cell_angle_gamma  90.00000
_cell_volume       103.74071
_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 0.37759 0.37759 0.24481 1.00000
  Sc2 Sc 0.62241 0.62241 0.75519 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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