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Sc6Tl3NiRu2

Alexandria ALEX

Alex-ID: agm045753101 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Tl3NiRu2
Alex-ID
agm045753101
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.88
ų
Cell a
7.3576
Å
Cell b
7.3576
Å
Cell c
8.7213
Å
α angle
59.62
°
β angle
120.38
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Tl3NiRu2
Sc
6.00 · 50.0%
Tl
3.00 · 25.0%
Ni
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.4524
eV/atom
Corrected total energy
-74.8530
eV
Raw total energy
-74.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5146
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_436_spg12

Decomposition

Sc2TlRu Sc2Tl Sc5(Tl2Ni)2 ScNi

Computed at

2025-03-09 06:33:50

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: agm045753101).

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 agm045753101
data_agm045753101
_cell_length_a     7.35755
_cell_length_b     7.35755
_cell_length_c     8.72134
_cell_angle_alpha  59.61781
_cell_angle_beta   120.38219
_cell_angle_gamma  143.08860
_cell_volume       239.87710
_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 0.09828 0.90172 0.79213 1.00000
  Sc2 Sc 0.23728 0.76272 0.20924 1.00000
  Sc3 Sc 0.90172 0.09828 0.20787 1.00000
  Sc4 Sc 0.43029 0.56971 0.79099 1.00000
  Sc5 Sc 0.76272 0.23728 0.79076 1.00000
  Sc6 Sc 0.56971 0.43029 0.20901 1.00000
  Tl1 Tl 0.83445 0.16555 0.50378 1.00000
  Tl2 Tl 0.16555 0.83445 0.49622 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66563 0.33437 0.00056 1.00000
  Ru2 Ru 0.33437 0.66563 0.99944 1.00000
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