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Zr(NbRh)2

Alexandria ALEX

Alex-ID: agm002952088 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(NbRh)2
Alex-ID
agm002952088
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.33
ų
Cell a
4.0225
Å
Cell b
4.0225
Å
Cell c
6.5977
Å
α angle
72.25
°
β angle
72.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(NbRh)2
Nb
2.00 · 40.0%
Rh
2.00 · 40.0%
Zr
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5733
eV/atom
Formation energy
0.0459
eV/atom
Corrected total energy
-43.1609
eV
Raw total energy
-43.1609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.0897
Total magnetisation
0.4989
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Zr3Rh4 Nb3Rh

Computed at

2016-12-11 12:56:44

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: agm002952088).

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 agm002952088
data_agm002952088
_cell_length_a     4.02254
_cell_length_b     4.02254
_cell_length_c     6.59774
_cell_angle_alpha  72.25131
_cell_angle_beta   72.25131
_cell_angle_gamma  90.00000
_cell_volume       96.32659
_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 0.38647 0.38647 0.22706 1.00000
  Nb2 Nb 0.61353 0.61353 0.77294 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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