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CePr2(NdRh)2

Alexandria ALEX

Alex-ID: agm017806374 · Space group: C2/m (#12)

Basic Information

Formula
CePr2(NdRh)2
Alex-ID
agm017806374
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.61
ų
Cell a
6.3235
Å
Cell b
6.3235
Å
Cell c
8.9517
Å
α angle
70.40
°
β angle
109.60
°
γ angle
144.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2(NdRh)2
Ce
1.00 · 14.3%
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.4584
eV/atom
Corrected total energy
-42.9583
eV
Raw total energy
-42.9583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
9.3671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

Pr3Rh Nd7Rh3 CeRh Ce

Computed at

2025-05-22 11:08:59

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: agm017806374).

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 agm017806374
data_agm017806374
_cell_length_a     6.32351
_cell_length_b     6.32351
_cell_length_c     8.95174
_cell_angle_alpha  70.40112
_cell_angle_beta   109.59888
_cell_angle_gamma  144.05775
_cell_volume       196.60897
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.12169 0.87831 0.92831 1.00000
  Pr2 Pr 0.87831 0.12169 0.07169 1.00000
  Nd1 Nd 0.33697 0.66303 0.69524 1.00000
  Nd2 Nd 0.66303 0.33697 0.30476 1.00000
  Rh1 Rh 0.64679 0.35321 0.67392 1.00000
  Rh2 Rh 0.35321 0.64679 0.32608 1.00000
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