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Sc3Zn2Ru

Alexandria ALEX

Alex-ID: agm005708194 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3Zn2Ru
Alex-ID
agm005708194
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
108.14
ų
Cell a
3.2854
Å
Cell b
4.7009
Å
Cell c
7.3858
Å
α angle
108.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Zn2Ru
Sc
3.00 · 50.0%
Zn
2.00 · 33.3%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.4800
eV/atom
Corrected total energy
-33.7070
eV
Raw total energy
-33.7070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Sc6Zn5Ru Sc2ZnRu

Computed at

2023-08-24 19:34:23.574907

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: agm005708194).

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 agm005708194
data_agm005708194
_cell_length_a     3.28540
_cell_length_b     4.70085
_cell_length_c     7.38583
_cell_angle_alpha  108.55617
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       108.13807
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.84379 0.68759 1.00000
  Sc3 Sc 0.50000 0.15621 0.31241 1.00000
  Zn1 Zn 1.00000 0.32924 0.65848 1.00000
  Zn2 Zn 0.00000 0.67076 0.34152 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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