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Zr4Ru3

Alexandria ALEX

Alex-ID: agm005487663 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4Ru3
Alex-ID
agm005487663
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.54
ų
Cell a
11.9912
Å
Cell b
11.9912
Å
Cell c
11.9912
Å
α angle
164.09
°
β angle
164.09
°
γ angle
22.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Ru3
Zr
4.00 · 57.1%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3244
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-63.6259
eV
Raw total energy
-63.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
7.7003
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Zr3Ru2 ZrRu

Computed at

2023-03-18 03:35:55.944503

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: agm005487663).

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 agm005487663
data_agm005487663
_cell_length_a     11.99118
_cell_length_b     11.99118
_cell_length_c     11.99118
_cell_angle_alpha  164.08982
_cell_angle_beta   164.08982
_cell_angle_gamma  22.57389
_cell_volume       129.54370
_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 0.84617 0.84617 0.00000 1.00000
  Zr2 Zr 0.56792 0.56792 0.00000 1.00000
  Zr3 Zr 0.43208 0.43208 0.00000 1.00000
  Zr4 Zr 0.15383 0.15383 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.71186 0.71186 0.00000 1.00000
  Ru3 Ru 0.28814 0.28814 0.00000 1.00000
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