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Nd3DyRh3

Alexandria ALEX

Alex-ID: agm003545751 · Space group: C2/m (#12)

Basic Information

Formula
Nd3DyRh3
Alex-ID
agm003545751
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.96
ų
Cell a
7.0231
Å
Cell b
7.0231
Å
Cell c
7.1417
Å
α angle
90.45
°
β angle
90.45
°
γ angle
96.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3DyRh3
Nd
6.00 · 42.9%
Dy
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.5781
eV/atom
Corrected total energy
-90.0442
eV
Raw total energy
-90.0442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
9.3931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Nd5Rh4 Nd8DyRh6 DyRh

Computed at

2022-04-04 05:23:44.658917

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: agm003545751).

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 agm003545751
data_agm003545751
_cell_length_a     7.02313
_cell_length_b     7.02313
_cell_length_c     7.14172
_cell_angle_alpha  90.45099
_cell_angle_beta   90.45099
_cell_angle_gamma  96.51408
_cell_volume       349.96229
_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
  Nd1 Nd 0.66941 0.66941 0.37669 1.00000
  Nd2 Nd 0.18037 0.81963 0.50000 1.00000
  Nd3 Nd 0.81963 0.18037 0.50000 1.00000
  Nd4 Nd 0.25198 0.74802 0.00000 1.00000
  Nd5 Nd 0.74802 0.25198 0.00000 1.00000
  Nd6 Nd 0.33059 0.33059 0.62331 1.00000
  Dy1 Dy 0.76000 0.76000 0.87475 1.00000
  Dy2 Dy 0.24000 0.24000 0.12525 1.00000
  Rh1 Rh 0.93744 0.93744 0.19578 1.00000
  Rh2 Rh 0.99061 0.50081 0.72714 1.00000
  Rh3 Rh 0.50081 0.99061 0.72714 1.00000
  Rh4 Rh 0.00939 0.49919 0.27286 1.00000
  Rh5 Rh 0.49919 0.00939 0.27286 1.00000
  Rh6 Rh 0.06256 0.06256 0.80422 1.00000
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