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Sc(Sb3Ru)4

Alexandria ALEX

Alex-ID: agm006010381 · Space group: Im-3 (#204)

Basic Information

Formula
Sc(Sb3Ru)4
Alex-ID
agm006010381
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
411.05
ų
Cell a
8.1128
Å
Cell b
8.1128
Å
Cell c
8.1128
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(Sb3Ru)4
Sc
1.00 · 5.9%
Sb
12.00 · 70.6%
Ru
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.2153
eV/atom
Corrected total energy
-96.5634
eV
Raw total energy
-96.5633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Sb2Ru ScSb Sb

Computed at

2023-08-07 16:52:22.210539

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: agm006010381).

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 agm006010381
data_agm006010381
_cell_length_a     8.11285
_cell_length_b     8.11285
_cell_length_c     8.11285
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47125
_cell_angle_gamma  109.47124
_cell_volume       411.05301
_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 0.00000 1.00000
  Sb1 Sb 0.84356 0.33634 0.17990 1.00000
  Sb2 Sb 0.33634 0.49279 0.15644 1.00000
  Sb3 Sb 0.82010 0.15644 0.66366 1.00000
  Sb4 Sb 0.33634 0.17990 0.84356 1.00000
  Sb5 Sb 0.17990 0.84356 0.33634 1.00000
  Sb6 Sb 0.66366 0.50721 0.84356 1.00000
  Sb7 Sb 0.49278 0.15644 0.33634 1.00000
  Sb8 Sb 0.50722 0.84356 0.66366 1.00000
  Sb9 Sb 0.66366 0.82010 0.15644 1.00000
  Sb10 Sb 0.84356 0.66366 0.50721 1.00000
  Sb11 Sb 0.15644 0.33634 0.49279 1.00000
  Sb12 Sb 0.15644 0.66366 0.82010 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.00000 0.00000 0.50000 1.00000
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