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Zr4ScRu5

Alexandria ALEX

Alex-ID: agm059537511 · Space group: C2/m (#12)

Basic Information

Formula
Zr4ScRu5
Alex-ID
agm059537511
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.86
ų
Cell a
7.3022
Å
Cell b
7.3022
Å
Cell c
5.6437
Å
α angle
75.01
°
β angle
75.01
°
γ angle
36.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4ScRu5
Zr
4.00 · 40.0%
Sc
1.00 · 10.0%
Ru
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.6652
eV/atom
Corrected total energy
-93.5550
eV
Raw total energy
-93.5550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

Zr5ScRu6 Zr3ScRu4

Computed at

2024-09-25 03:39:41.440187

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: agm059537511).

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 agm059537511
data_agm059537511
_cell_length_a     7.30223
_cell_length_b     7.30223
_cell_length_c     5.64365
_cell_angle_alpha  75.01498
_cell_angle_beta   75.01498
_cell_angle_gamma  36.90454
_cell_volume       173.86318
_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 0.40126 0.40126 0.89440 1.00000
  Zr2 Zr 0.80157 0.80157 0.30033 1.00000
  Zr3 Zr 0.19843 0.19843 0.69967 1.00000
  Zr4 Zr 0.59874 0.59874 0.10560 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.39908 0.39908 0.39923 1.00000
  Ru2 Ru 0.79925 0.79925 0.80175 1.00000
  Ru3 Ru 0.20075 0.20075 0.19825 1.00000
  Ru4 Ru 0.60092 0.60092 0.60077 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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