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ZrAsRuN

Alexandria ALEX

Alex-ID: agm005203073 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ZrAsRuN
Alex-ID
agm005203073
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
124.60
ų
Cell a
3.9861
Å
Cell b
3.9861
Å
Cell c
7.8418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAsRuN
Zr
2.00 · 25.0%
As
2.00 · 25.0%
Ru
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
-0.9047
eV/atom
Corrected total energy
-68.0893
eV
Raw total energy
-68.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.2217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

As2Ru ZrN Ru

Computed at

2022-07-10 15:19:22.611953

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: agm005203073).

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 agm005203073
data_agm005203073
_cell_length_a     3.98610
_cell_length_b     3.98610
_cell_length_c     7.84178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.59816
_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 0.50000 0.00000 0.61617 1.00000
  Zr2 Zr 0.00000 0.50000 0.38383 1.00000
  As1 As 0.00000 0.50000 0.82320 1.00000
  As2 As 0.50000 0.00000 0.17680 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
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