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Nb2ZnRu3

Alexandria ALEX

Alex-ID: agm005774292 · Space group: Cmmm (#65)

Basic Information

Formula
Nb2ZnRu3
Alex-ID
agm005774292
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
92.27
ų
Cell a
3.2071
Å
Cell b
4.3800
Å
Cell c
6.9239
Å
α angle
108.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2ZnRu3
Nb
2.00 · 33.3%
Zn
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.2788
eV/atom
Corrected total energy
-50.9179
eV
Raw total energy
-50.9179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.1758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Nb2ZnRu3

Computed at

2023-08-25 11:45:32.867685

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: agm005774292).

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 agm005774292
data_agm005774292
_cell_length_a     3.20706
_cell_length_b     4.37996
_cell_length_c     6.92391
_cell_angle_alpha  108.43887
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.26562
_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
  Nb1 Nb 0.00000 0.34034 0.68067 1.00000
  Nb2 Nb 0.00000 0.65966 0.31933 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.82978 0.65956 1.00000
  Ru3 Ru 0.50000 0.17022 0.34044 1.00000
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