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Nd(Sn2Rh3)2

Alexandria ALEX

Alex-ID: agm003661679 · Space group: I-42m (#121)

Basic Information

Formula
Nd(Sn2Rh3)2
Alex-ID
agm003661679
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
223.63
ų
Cell a
6.8706
Å
Cell b
6.8706
Å
Cell c
6.8706
Å
α angle
87.31
°
β angle
121.57
°
γ angle
121.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Sn2Rh3)2
Nd
1.00 · 9.1%
Sn
4.00 · 36.4%
Rh
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2740
eV/atom
Formation energy
-0.2902
eV/atom
Corrected total energy
-68.0848
eV
Raw total energy
-68.0848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9390
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

NdSn2Rh3 Sn3Rh5 SnRh

Computed at

2022-04-08 13:00:36.964760

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: agm003661679).

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 agm003661679
data_agm003661679
_cell_length_a     6.87058
_cell_length_b     6.87058
_cell_length_c     6.87058
_cell_angle_alpha  87.30686
_cell_angle_beta   121.56688
_cell_angle_gamma  121.56688
_cell_volume       223.63222
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.10953 0.51904 1.00000
  Sn2 Sn 0.59048 0.48096 0.48096 1.00000
  Sn3 Sn 0.00000 0.51904 0.10953 1.00000
  Sn4 Sn 0.40952 0.89047 0.89047 1.00000
  Rh1 Rh 0.00000 0.75388 0.42468 1.00000
  Rh2 Rh 0.00000 0.42468 0.75388 1.00000
  Rh3 Rh 0.67081 0.24612 0.24612 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
  Rh5 Rh 0.32919 0.57532 0.57532 1.00000
  Rh6 Rh 0.50000 0.50000 0.00000 1.00000
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