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CeNd3Rh2

Alexandria ALEX

Alex-ID: agm003423596 · Space group: C2/m (#12)

Basic Information

Formula
CeNd3Rh2
Alex-ID
agm003423596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.00
ų
Cell a
4.1955
Å
Cell b
8.6810
Å
Cell c
10.4564
Å
α angle
71.90
°
β angle
78.43
°
γ angle
76.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3Rh2
Ce
2.00 · 16.7%
Nd
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-75.4901
eV
Raw total energy
-75.4901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
19.1120
Total magnetisation
1.6164
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

Nd7Rh3 Ce CeRh

Computed at

2022-02-14 02:09:43.171306

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: agm003423596).

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 agm003423596
data_agm003423596
_cell_length_a     4.19554
_cell_length_b     8.68096
_cell_length_c     10.45638
_cell_angle_alpha  71.90178
_cell_angle_beta   78.42671
_cell_angle_gamma  76.01594
_cell_volume       347.99556
_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 0.44324 0.45828 0.65524 1.00000
  Ce2 Ce 0.55676 0.54172 0.34476 1.00000
  Nd1 Nd 0.05557 0.08445 0.80440 1.00000
  Nd2 Nd 0.94443 0.91555 0.19560 1.00000
  Nd3 Nd 0.67138 0.69298 0.96425 1.00000
  Nd4 Nd 0.32862 0.30702 0.03575 1.00000
  Nd5 Nd 0.79883 0.81460 0.58774 1.00000
  Nd6 Nd 0.20117 0.18540 0.41226 1.00000
  Rh1 Rh 0.87062 0.42275 0.83602 1.00000
  Rh2 Rh 0.12938 0.57725 0.16398 1.00000
  Rh3 Rh 0.61969 0.15320 0.60741 1.00000
  Rh4 Rh 0.38031 0.84680 0.39259 1.00000
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