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NdZr2RhN4

Alexandria ALEX

Alex-ID: agm004783239 · Space group: Cmcm (#63)

Basic Information

Formula
NdZr2RhN4
Alex-ID
agm004783239
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
213.59
ų
Cell a
3.2554
Å
Cell b
5.9470
Å
Cell c
11.4704
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZr2RhN4
Nd
2.00 · 12.5%
Zr
4.00 · 25.0%
Rh
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-1.2681
eV/atom
Corrected total energy
-142.3500
eV
Raw total energy
-142.3500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
5.1049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_437_spg63

Decomposition

NdZr4N6 NdN Rh RhN2

Computed at

2022-07-18 13:45:32.781567

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: agm004783239).

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 agm004783239
data_agm004783239
_cell_length_a     3.25538
_cell_length_b     5.94703
_cell_length_c     11.47044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.88445
_cell_volume       213.58626
_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
  Nd1 Nd 0.11429 0.22858 0.75000 1.00000
  Nd2 Nd 0.88571 0.77142 0.25000 1.00000
  Zr1 Zr 0.36933 0.73866 0.54991 1.00000
  Zr2 Zr 0.63067 0.26134 0.04991 1.00000
  Zr3 Zr 0.63067 0.26134 0.45009 1.00000
  Zr4 Zr 0.36933 0.73866 0.95009 1.00000
  Rh1 Rh 0.85041 0.70081 0.75000 1.00000
  Rh2 Rh 0.14959 0.29919 0.25000 1.00000
  N1 N 0.27075 0.54150 0.10913 1.00000
  N2 N 0.72925 0.45850 0.60913 1.00000
  N3 N 0.72925 0.45850 0.89087 1.00000
  N4 N 0.27075 0.54150 0.39087 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.45753 0.91506 0.75000 1.00000
  N8 N 0.54247 0.08494 0.25000 1.00000
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