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Zr12Rh5N2

Alexandria ALEX

Alex-ID: agm003371771 · Space group: C2/m (#12)

Basic Information

Formula
Zr12Rh5N2
Alex-ID
agm003371771
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.58
ų
Cell a
6.6554
Å
Cell b
8.2929
Å
Cell c
7.9484
Å
α angle
103.99
°
β angle
90.00
°
γ angle
113.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr12Rh5N2
Zr
12.00 · 63.2%
Rh
5.00 · 26.3%
N
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
-0.6487
eV/atom
Corrected total energy
-167.5646
eV
Raw total energy
-167.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Zr3RhN Zr2Rh

Computed at

2022-03-11 23:38:05.285364

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: agm003371771).

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 agm003371771
data_agm003371771
_cell_length_a     6.65543
_cell_length_b     8.29288
_cell_length_c     7.94836
_cell_angle_alpha  103.98619
_cell_angle_beta   90.00000
_cell_angle_gamma  113.65782
_cell_volume       387.58263
_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 0.99341 0.98681 0.17533 1.00000
  Zr2 Zr 0.09073 0.68169 0.90796 1.00000
  Zr3 Zr 0.59097 0.68169 0.90796 1.00000
  Zr4 Zr 0.10763 0.71668 0.44085 1.00000
  Zr5 Zr 0.60905 0.71668 0.44085 1.00000
  Zr6 Zr 0.50157 0.00314 0.80172 1.00000
  Zr7 Zr 0.49843 0.99686 0.19828 1.00000
  Zr8 Zr 0.89237 0.28332 0.55915 1.00000
  Zr9 Zr 0.39095 0.28332 0.55915 1.00000
  Zr10 Zr 0.90927 0.31831 0.09204 1.00000
  Zr11 Zr 0.40903 0.31831 0.09204 1.00000
  Zr12 Zr 0.00659 0.01319 0.82467 1.00000
  Rh1 Rh 0.28843 0.57686 0.63360 1.00000
  Rh2 Rh 0.30923 0.61846 0.16544 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.69077 0.38154 0.83456 1.00000
  Rh5 Rh 0.71157 0.42314 0.36640 1.00000
  N1 N 0.73628 0.00000 0.00000 1.00000
  N2 N 0.26372 1.00000 1.00000 1.00000
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