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TmSc(InRh2)2

Alexandria ALEX

Alex-ID: agm017706138 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TmSc(InRh2)2
Alex-ID
agm017706138
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.41
ų
Cell a
7.9967
Å
Cell b
7.9967
Å
Cell c
7.9967
Å
α angle
33.46
°
β angle
33.46
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc(InRh2)2
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%
In
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.8167
eV/atom
Corrected total energy
-52.2820
eV
Raw total energy
-52.2820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
1.3785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TmSc3(InRh2)4 TmInRh2

Computed at

2024-10-26 02:47:10.253915

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: agm017706138).

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 agm017706138
data_agm017706138
_cell_length_a     7.99669
_cell_length_b     7.99669
_cell_length_c     7.99669
_cell_angle_alpha  33.45562
_cell_angle_beta   33.45562
_cell_angle_gamma  33.45562
_cell_volume       138.40853
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  In1 In 0.75091 0.75091 0.75091 1.00000
  In2 In 0.24909 0.24909 0.24909 1.00000
  Rh1 Rh 0.12653 0.12653 0.12653 1.00000
  Rh2 Rh 0.37691 0.37691 0.37691 1.00000
  Rh3 Rh 0.87347 0.87347 0.87347 1.00000
  Rh4 Rh 0.62309 0.62309 0.62309 1.00000
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