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Nb2ZnCr2Ru5

Alexandria ALEX

Alex-ID: agm005134690 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nb2ZnCr2Ru5
Alex-ID
agm005134690
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
297.74
ų
Cell a
3.4724
Å
Cell b
9.2599
Å
Cell c
9.2599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2ZnCr2Ru5
Nb
4.00 · 20.0%
Zn
2.00 · 10.0%
Cr
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-172.7718
eV
Raw total energy
-172.7718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
18.3796
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Cr Nb2ZnRu3 Ru

Computed at

2022-07-14 17:49:07.706477

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: agm005134690).

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 agm005134690
data_agm005134690
_cell_length_a     3.47239
_cell_length_b     9.25991
_cell_length_c     9.25991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.74351
_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 0.67315 0.17315 1.00000
  Nb2 Nb 0.00000 0.32685 0.82685 1.00000
  Nb3 Nb 0.00000 0.17315 0.32685 1.00000
  Nb4 Nb 0.00000 0.82685 0.67315 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.13035 0.63035 1.00000
  Cr2 Cr 0.00000 0.86965 0.36965 1.00000
  Cr3 Cr 0.00000 0.63035 0.86965 1.00000
  Cr4 Cr 0.00000 0.36965 0.13035 1.00000
  Ru1 Ru 0.50000 0.20402 0.06597 1.00000
  Ru2 Ru 0.50000 0.79598 0.93403 1.00000
  Ru3 Ru 0.50000 0.06597 0.79598 1.00000
  Ru4 Ru 0.50000 0.70402 0.43403 1.00000
  Ru5 Ru 0.50000 0.93403 0.20402 1.00000
  Ru6 Ru 0.50000 0.29598 0.56597 1.00000
  Ru7 Ru 0.50000 0.56597 0.70402 1.00000
  Ru8 Ru 0.50000 0.43403 0.29598 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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