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CeNdRh2

Alexandria ALEX

Alex-ID: agm067653296 · Space group: P2_1/m (#11)

Basic Information

Formula
CeNdRh2
Alex-ID
agm067653296
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
179.71
ų
Cell a
6.0138
Å
Cell b
4.0604
Å
Cell c
7.7890
Å
α angle
90.00
°
β angle
109.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdRh2
Ce
2.00 · 25.0%
Nd
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7567
eV/atom
Corrected total energy
-56.8720
eV
Raw total energy
-56.8720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.3178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

CeNdRh2

Computed at

2025-07-01 09:07:54

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: agm067653296).

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 agm067653296
data_agm067653296
_cell_length_a     6.01380
_cell_length_b     4.06042
_cell_length_c     7.78900
_cell_angle_alpha  90.00000
_cell_angle_beta   109.11589
_cell_angle_gamma  90.00000
_cell_volume       179.70823
_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 0.26965 0.25000 0.31856 1.00000
  Ce2 Ce 0.73035 0.75000 0.68144 1.00000
  Nd1 Nd 0.71819 0.75000 0.18081 1.00000
  Nd2 Nd 0.28181 0.25000 0.81919 1.00000
  Rh1 Rh 0.81191 0.25000 0.47428 1.00000
  Rh2 Rh 0.18809 0.75000 0.52572 1.00000
  Rh3 Rh 0.18336 0.75000 0.06753 1.00000
  Rh4 Rh 0.81664 0.25000 0.93247 1.00000
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