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Pr2NdRh2

Alexandria ALEX

Alex-ID: agm003389360 · Space group: R-3m (#166)

Basic Information

Formula
Pr2NdRh2
Alex-ID
agm003389360
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.93
ų
Cell a
4.7935
Å
Cell b
4.7935
Å
Cell c
7.0533
Å
α angle
70.06
°
β angle
70.06
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdRh2
Pr
2.00 · 40.0%
Nd
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.4432
eV/atom
Corrected total energy
-31.2591
eV
Raw total energy
-31.2591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1246_spg166

Decomposition

Pr3Rh2 Nd3Rh2

Computed at

2022-02-19 18:40:58.376671

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: agm003389360).

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 agm003389360
data_agm003389360
_cell_length_a     4.79350
_cell_length_b     4.79350
_cell_length_c     7.05327
_cell_angle_alpha  70.06229
_cell_angle_beta   70.06229
_cell_angle_gamma  59.92412
_cell_volume       128.92679
_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
  Pr1 Pr 0.21969 0.71969 0.33989 1.00000
  Pr2 Pr 0.78031 0.28031 0.66011 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.61326 0.11326 0.15967 1.00000
  Rh2 Rh 0.38674 0.88674 0.84033 1.00000
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