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Nd6Y8Rh

Alexandria ALEX

Alex-ID: agm072987384 · Space group: R-3 (#148)

Basic Information

Formula
Nd6Y8Rh
Alex-ID
agm072987384
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
495.09
ų
Cell a
8.2425
Å
Cell b
8.2425
Å
Cell c
8.2425
Å
α angle
72.43
°
β angle
72.43
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Y8Rh
Nd
6.00 · 40.0%
Y
8.00 · 53.3%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.0887
eV/atom
Corrected total energy
-89.0211
eV
Raw total energy
-89.0211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2344
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Y3Rh NdY2 Nd

Computed at

2024-10-08 12:36:35.798049

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: agm072987384).

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 agm072987384
data_agm072987384
_cell_length_a     8.24252
_cell_length_b     8.24252
_cell_length_c     8.24252
_cell_angle_alpha  72.42964
_cell_angle_beta   72.42964
_cell_angle_gamma  72.42964
_cell_volume       495.08611
_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 0.82025 0.54034 0.39262 1.00000
  Nd2 Nd 0.54034 0.39262 0.82025 1.00000
  Nd3 Nd 0.39262 0.82025 0.54034 1.00000
  Nd4 Nd 0.17975 0.45966 0.60738 1.00000
  Nd5 Nd 0.45966 0.60738 0.17975 1.00000
  Nd6 Nd 0.60738 0.17975 0.45966 1.00000
  Y1 Y 0.75051 0.75051 0.75051 1.00000
  Y2 Y 0.24949 0.24949 0.24949 1.00000
  Y3 Y 0.11329 0.66442 0.95876 1.00000
  Y4 Y 0.66442 0.95876 0.11329 1.00000
  Y5 Y 0.95876 0.11329 0.66442 1.00000
  Y6 Y 0.88671 0.33558 0.04124 1.00000
  Y7 Y 0.33558 0.04124 0.88671 1.00000
  Y8 Y 0.04124 0.88671 0.33558 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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