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NdYRh

Alexandria ALEX

Alex-ID: agm005668448 · Space group: P2_1/c (#14)

Basic Information

Formula
NdYRh
Alex-ID
agm005668448
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
344.49
ų
Cell a
6.0537
Å
Cell b
6.9900
Å
Cell c
8.1487
Å
α angle
92.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYRh
Nd
4.00 · 33.3%
Y
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-0.4764
eV/atom
Corrected total energy
-80.0648
eV
Raw total energy
-80.0648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
12.0167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11133_spg14

Decomposition

Nd5Rh2 Y5Rh3

Computed at

2023-06-18 14:36:15.452342

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: agm005668448).

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 agm005668448
data_agm005668448
_cell_length_a     6.05370
_cell_length_b     6.99005
_cell_length_c     8.14867
_cell_angle_alpha  92.49523
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.48917
_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 0.36542 0.19698 0.88224 1.00000
  Nd2 Nd 0.63458 0.80302 0.11776 1.00000
  Nd3 Nd 0.86542 0.30302 0.61776 1.00000
  Nd4 Nd 0.13458 0.69698 0.38224 1.00000
  Y1 Y 0.87995 0.29674 0.13086 1.00000
  Y2 Y 0.62005 0.79674 0.63086 1.00000
  Y3 Y 0.12005 0.70326 0.86914 1.00000
  Y4 Y 0.37995 0.20326 0.36914 1.00000
  Rh1 Rh 0.33042 0.46946 0.63321 1.00000
  Rh2 Rh 0.66958 0.53054 0.36679 1.00000
  Rh3 Rh 0.16958 0.96946 0.13321 1.00000
  Rh4 Rh 0.83042 0.03054 0.86679 1.00000
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