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Sc3TlRh

Alexandria ALEX

Alex-ID: agm005802147 · Space group: Fmmm (#69)

Basic Information

Formula
Sc3TlRh
Alex-ID
agm005802147
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
219.02
ų
Cell a
5.4805
Å
Cell b
5.4805
Å
Cell c
8.4252
Å
α angle
101.87
°
β angle
101.87
°
γ angle
111.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3TlRh
Sc
6.00 · 60.0%
Tl
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.4725
eV/atom
Corrected total energy
-62.1492
eV
Raw total energy
-62.1492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
8.5365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6628_spg12

Decomposition

Sc2Tl ScRh

Computed at

2023-07-05 16:32:13.108225

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: agm005802147).

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 agm005802147
data_agm005802147
_cell_length_a     5.48048
_cell_length_b     5.48048
_cell_length_c     8.42518
_cell_angle_alpha  101.86894
_cell_angle_beta   101.86640
_cell_angle_gamma  111.57382
_cell_volume       219.02225
_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 0.29772 0.79771 0.09543 1.00000
  Sc2 Sc 0.70228 0.20229 0.90457 1.00000
  Sc3 Sc 0.08190 0.19527 0.27717 1.00000
  Sc4 Sc 0.91810 0.80473 0.72283 1.00000
  Sc5 Sc 0.69526 0.58199 0.27725 1.00000
  Sc6 Sc 0.30474 0.41801 0.72275 1.00000
  Tl1 Tl 0.72544 0.22543 0.50000 1.00000
  Tl2 Tl 0.27456 0.77457 0.50000 1.00000
  Rh1 Rh 0.25004 0.25004 0.00000 1.00000
  Rh2 Rh 0.74996 0.74996 0.00000 1.00000
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