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ScTiRu

Alexandria ALEX

Alex-ID: agm002017560 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
ScTiRu
Alex-ID
agm002017560
Elements
3
Sites
6
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
104.14
ų
Cell a
3.1713
Å
Cell b
3.1713
Å
Cell c
10.3548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTiRu
Sc
2.00 · 33.3%
Ti
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.4196
eV/atom
Corrected total energy
-49.5219
eV
Raw total energy
-49.5219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.8012
Total magnetisation
2.0526
μB

Additional Information

Prototype ID

ABC_529_spg44

Decomposition

Sc44Ru7 Ti3Ru2 Sc11Ru4

Computed at

2021-11-13 05:12:04.832490

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: agm002017560).

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 agm002017560
data_agm002017560
_cell_length_a     3.17132
_cell_length_b     3.17132
_cell_length_c     10.35477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.14096
_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 0.00000 0.00000 0.46704 1.00000
  Sc2 Sc 0.50000 0.50000 0.96704 1.00000
  Ti1 Ti 0.00000 0.00000 0.76267 1.00000
  Ti2 Ti 0.50000 0.50000 0.26267 1.00000
  Ru1 Ru 0.00000 0.00000 0.13197 1.00000
  Ru2 Ru 0.50000 0.50000 0.63197 1.00000
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