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Nd3RhC4

Alexandria ALEX

Alex-ID: agm002258395 · Space group: C2/m (#12)

Basic Information

Formula
Nd3RhC4
Alex-ID
agm002258395
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.38
ų
Cell a
3.7629
Å
Cell b
4.3489
Å
Cell c
9.0597
Å
α angle
109.31
°
β angle
102.14
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3RhC4
Rh
1.00 · 12.5%
C
4.00 · 50.0%
Nd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.2401
eV/atom
Corrected total energy
-60.4850
eV
Raw total energy
-60.4850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0817
eV
DOS at Fermi level
1.5240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_2_spg12

Decomposition

Nd5Rh4 C Nd2C3

Computed at

2018-09-17 11:02:44

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: agm002258395).

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 agm002258395
data_agm002258395
_cell_length_a     3.76292
_cell_length_b     4.34888
_cell_length_c     9.05972
_cell_angle_alpha  109.30913
_cell_angle_beta   102.14073
_cell_angle_gamma  90.07963
_cell_volume       136.38381
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  C1 C 0.10273 0.38022 0.20474 1.00000
  C2 C 0.89727 0.61978 0.79526 1.00000
  C3 C 0.17226 0.62454 0.34474 1.00000
  C4 C 0.82774 0.37546 0.65526 1.00000
  Nd1 Nd 0.67662 0.13972 0.35358 1.00000
  Nd2 Nd 0.32338 0.86028 0.64642 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
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