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Sc(ZnRu)2

Alexandria ALEX

Alex-ID: agm003016014 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc(ZnRu)2
Alex-ID
agm003016014
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
153.55
ų
Cell a
6.8830
Å
Cell b
6.8830
Å
Cell c
3.2410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(ZnRu)2
Sc
2.00 · 20.0%
Ru
4.00 · 40.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
-0.1584
eV/atom
Corrected total energy
-56.4633
eV
Raw total energy
-56.4633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
1.8324
Total magnetisation
2.0007
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

ScZn2Ru Ru

Computed at

2017-11-06 11:42:26

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: agm003016014).

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 agm003016014
data_agm003016014
_cell_length_a     6.88303
_cell_length_b     6.88303
_cell_length_c     3.24103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.54764
_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
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.17376 0.67376 0.50000 1.00000
  Ru2 Ru 0.67376 0.82624 0.50000 1.00000
  Ru3 Ru 0.82624 0.32624 0.50000 1.00000
  Ru4 Ru 0.32624 0.17376 0.50000 1.00000
  Zn1 Zn 0.37569 0.87569 0.00000 1.00000
  Zn2 Zn 0.87569 0.62431 0.00000 1.00000
  Zn3 Zn 0.62431 0.12431 0.00000 1.00000
  Zn4 Zn 0.12431 0.37569 0.00000 1.00000
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