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ZrSc3Ru4

Alexandria ALEX

Alex-ID: agm017843975 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrSc3Ru4
Alex-ID
agm017843975
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.22
ų
Cell a
7.2116
Å
Cell b
7.2116
Å
Cell c
7.2116
Å
α angle
143.12
°
β angle
143.12
°
γ angle
53.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc3Ru4
Zr
1.00 · 12.5%
Sc
3.00 · 37.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.5962
eV/atom
Corrected total energy
-69.4157
eV
Raw total energy
-69.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

ZrSc5Ru6 ZrSc2Ru3

Computed at

2024-09-25 03:22:59.149178

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: agm017843975).

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 agm017843975
data_agm017843975
_cell_length_a     7.21158
_cell_length_b     7.21158
_cell_length_c     7.21158
_cell_angle_alpha  143.12369
_cell_angle_beta   143.12369
_cell_angle_gamma  53.13972
_cell_volume       134.22211
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.75185 0.75185 0.00000 1.00000
  Sc3 Sc 0.24815 0.24815 0.00000 1.00000
  Ru1 Ru 0.37560 0.87560 0.50000 1.00000
  Ru2 Ru 0.62440 0.12440 0.50000 1.00000
  Ru3 Ru 0.12440 0.62440 0.50000 1.00000
  Ru4 Ru 0.87560 0.37560 0.50000 1.00000
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