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Nd3(YRh)2

Alexandria ALEX

Alex-ID: agm003309986 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(YRh)2
Alex-ID
agm003309986
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.78
ų
Cell a
3.9133
Å
Cell b
6.4481
Å
Cell c
9.0249
Å
α angle
114.26
°
β angle
90.00
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(YRh)2
Nd
3.00 · 42.9%
Y
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.4877
eV/atom
Corrected total energy
-45.3603
eV
Raw total energy
-45.3603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Nd3Rh Y5Rh3 Nd

Computed at

2022-02-04 00:50:08.612046

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: agm003309986).

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 agm003309986
data_agm003309986
_cell_length_a     3.91330
_cell_length_b     6.44811
_cell_length_c     9.02488
_cell_angle_alpha  114.26283
_cell_angle_beta   90.00000
_cell_angle_gamma  107.66467
_cell_volume       195.77535
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.61386 0.22772 0.42799 1.00000
  Nd3 Nd 0.38614 0.77228 0.57201 1.00000
  Y1 Y 0.82993 0.65986 0.18781 1.00000
  Y2 Y 0.17007 0.34014 0.81219 1.00000
  Rh1 Rh 0.81654 0.63308 0.75910 1.00000
  Rh2 Rh 0.18346 0.36692 0.24090 1.00000
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