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Sc4TlRu

Alexandria ALEX

Alex-ID: agm005802655 · Space group: C2/c (#15)

Basic Information

Formula
Sc4TlRu
Alex-ID
agm005802655
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.08
ų
Cell a
5.8048
Å
Cell b
7.3350
Å
Cell c
7.3350
Å
α angle
111.74
°
β angle
99.56
°
γ angle
99.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TlRu
Sc
8.00 · 66.7%
Tl
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.3395
eV/atom
Corrected total energy
-78.0108
eV
Raw total energy
-78.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
13.5469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Sc2Tl Sc2Ru

Computed at

2023-07-31 06:24:43.781580

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: agm005802655).

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 agm005802655
data_agm005802655
_cell_length_a     5.80477
_cell_length_b     7.33500
_cell_length_c     7.33500
_cell_angle_alpha  111.74441
_cell_angle_beta   99.56392
_cell_angle_gamma  99.56391
_cell_volume       277.07502
_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 0.88760 0.64435 0.80257 1.00000
  Sc2 Sc 0.04959 0.93968 0.27613 1.00000
  Sc3 Sc 0.61240 0.19743 0.35565 1.00000
  Sc4 Sc 0.45041 0.72387 0.06032 1.00000
  Sc5 Sc 0.54959 0.27613 0.93968 1.00000
  Sc6 Sc 0.38760 0.80257 0.64435 1.00000
  Sc7 Sc 0.95041 0.06032 0.72387 1.00000
  Sc8 Sc 0.11240 0.35565 0.19743 1.00000
  Tl1 Tl 0.75000 0.62669 0.37330 1.00000
  Tl2 Tl 0.25000 0.37331 0.62670 1.00000
  Ru1 Ru 0.25000 0.99914 0.00086 1.00000
  Ru2 Ru 0.75000 0.00086 0.99914 1.00000
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