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ZrNbIn

Alexandria ALEX

Alex-ID: agm005695519 · Space group: Cmcm (#63)

Basic Information

Formula
ZrNbIn
Alex-ID
agm005695519
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.13
ų
Cell a
3.3666
Å
Cell b
3.3555
Å
Cell c
11.8987
Å
α angle
90.00
°
β angle
82.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNbIn
Zr
2.00 · 33.3%
Nb
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-43.0571
eV
Raw total energy
-43.0571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
5.0829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_769_spg65

Decomposition

Nb ZrIn

Computed at

2023-06-19 13:22:07.794235

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: agm005695519).

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 agm005695519
data_agm005695519
_cell_length_a     3.36661
_cell_length_b     3.35547
_cell_length_c     11.89866
_cell_angle_alpha  89.99973
_cell_angle_beta   82.07747
_cell_angle_gamma  89.99852
_cell_volume       133.13100
_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 0.98039 0.29105 0.53807 1.00000
  Zr2 Zr 0.26447 0.79122 0.97421 1.00000
  Nb1 Nb 0.84161 0.29118 0.81871 1.00000
  Nb2 Nb 0.40299 0.79113 0.69360 1.00000
  In1 In 0.68024 0.29115 0.14718 1.00000
  In2 In 0.56488 0.79097 0.36513 1.00000
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