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NdZrRh2

Alexandria ALEX

Alex-ID: agm002385261 · Space group: R-3m (#166)

Basic Information

Formula
NdZrRh2
Alex-ID
agm002385261
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
84.19
ų
Cell a
4.5294
Å
Cell b
5.4190
Å
Cell c
4.5292
Å
α angle
65.18
°
β angle
59.97
°
γ angle
65.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZrRh2
Rh
2.00 · 50.0%
Nd
1.00 · 25.0%
Zr
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.6176
eV/atom
Corrected total energy
-30.4940
eV
Raw total energy
-30.4940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_38_spg166

Decomposition

ZrRh NdRh

Computed at

2019-04-17 17:08:28

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: agm002385261).

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 agm002385261
data_agm002385261
_cell_length_a     4.52942
_cell_length_b     5.41902
_cell_length_c     4.52915
_cell_angle_alpha  65.17679
_cell_angle_beta   59.97361
_cell_angle_gamma  65.18929
_cell_volume       84.19295
_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
  Rh1 Rh 0.02581 0.92196 0.02584 1.00000
  Rh2 Rh 0.47421 0.57803 0.47416 1.00000
  Nd1 Nd 0.25001 0.25000 0.25000 1.00000
  Zr1 Zr 0.75001 0.75000 0.75000 1.00000
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