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ZrNbAs

Alexandria ALEX

Alex-ID: agm005671843 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZrNbAs
Alex-ID
agm005671843
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
117.94
ų
Cell a
4.3233
Å
Cell b
3.5485
Å
Cell c
7.9856
Å
α angle
90.00
°
β angle
105.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNbAs
Zr
2.00 · 33.3%
Nb
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3057
eV/atom
Formation energy
-0.5730
eV/atom
Corrected total energy
-49.9728
eV
Raw total energy
-49.9728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
3.9136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10286_spg63

Decomposition

ZrNbAs

Computed at

2023-06-16 21:32:19.028035

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: agm005671843).

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 agm005671843
data_agm005671843
_cell_length_a     4.32335
_cell_length_b     3.54848
_cell_length_c     7.98558
_cell_angle_alpha  90.00000
_cell_angle_beta   105.70576
_cell_angle_gamma  90.00000
_cell_volume       117.93545
_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 0.91381 0.25000 0.82761 1.00000
  Zr2 Zr 0.08619 0.75000 0.17239 1.00000
  Nb1 Nb 0.24241 0.25000 0.48481 1.00000
  Nb2 Nb 0.75759 0.75000 0.51519 1.00000
  As1 As 0.62142 0.25000 0.24284 1.00000
  As2 As 0.37858 0.75000 0.75716 1.00000
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