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Sc4Ru3

Alexandria ALEX

Alex-ID: agm005485452 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4Ru3
Alex-ID
agm005485452
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.66
ų
Cell a
12.5740
Å
Cell b
12.5740
Å
Cell c
12.5740
Å
α angle
165.09
°
β angle
165.09
°
γ angle
21.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ru3
Sc
4.00 · 57.1%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
-0.2526
eV/atom
Corrected total energy
-54.9221
eV
Raw total energy
-54.9221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

ScRu Sc3Ru2

Computed at

2023-03-18 03:21:10.240191

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: agm005485452).

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 agm005485452
data_agm005485452
_cell_length_a     12.57398
_cell_length_b     12.57398
_cell_length_c     12.57398
_cell_angle_alpha  165.08643
_cell_angle_beta   165.08643
_cell_angle_gamma  21.15139
_cell_volume       131.65649
_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 0.83784 0.83784 0.00000 1.00000
  Sc2 Sc 0.56140 0.56140 0.00000 1.00000
  Sc3 Sc 0.43860 0.43860 0.00000 1.00000
  Sc4 Sc 0.16216 0.16216 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.71436 0.71436 0.00000 1.00000
  Ru3 Ru 0.28564 0.28564 0.00000 1.00000
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