Navigation

HEAS Data Platform · Materials Science Database

Ce2Pr(NdRh)2

Alexandria ALEX

Alex-ID: agm011699733 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr(NdRh)2
Alex-ID
agm011699733
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.13
ų
Cell a
6.3162
Å
Cell b
6.3162
Å
Cell c
9.0710
Å
α angle
67.85
°
β angle
112.15
°
γ angle
144.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr(NdRh)2
Ce
2.00 · 28.6%
Pr
1.00 · 14.3%
Nd
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.4293
eV/atom
Corrected total energy
-43.9047
eV
Raw total energy
-43.9047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.7180
Total magnetisation
1.1768
μB

Additional Information

Prototype ID

AB2C2D2_480_spg2

Decomposition

Pr3Rh Nd7Rh3 CeRh Ce

Computed at

2025-06-27 05:43:25

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: agm011699733).

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 agm011699733
data_agm011699733
_cell_length_a     6.31623
_cell_length_b     6.31623
_cell_length_c     9.07103
_cell_angle_alpha  67.85276
_cell_angle_beta   112.14724
_cell_angle_gamma  144.46760
_cell_volume       193.13436
_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 0.89111 0.10889 0.06286 1.00000
  Ce2 Ce 0.10889 0.89111 0.93714 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.66667 0.33333 0.30748 1.00000
  Nd2 Nd 0.33333 0.66667 0.69252 1.00000
  Rh1 Rh 0.33545 0.66455 0.23627 1.00000
  Rh2 Rh 0.66455 0.33545 0.76373 1.00000
Get direct link