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Nd4SnRh

Alexandria ALEX

Alex-ID: agm005867006 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd4SnRh
Alex-ID
agm005867006
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
366.97
ų
Cell a
6.2982
Å
Cell b
6.9837
Å
Cell c
10.1911
Å
α angle
90.00
°
β angle
125.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SnRh
Nd
8.00 · 66.7%
Sn
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.5208
eV/atom
Corrected total energy
-67.1372
eV
Raw total energy
-67.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1149_spg11

Decomposition

Nd3Rh Nd5Sn2Rh

Computed at

2023-07-31 05:45:55.991561

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: agm005867006).

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 agm005867006
data_agm005867006
_cell_length_a     6.29816
_cell_length_b     6.98374
_cell_length_c     10.19110
_cell_angle_alpha  90.00000
_cell_angle_beta   125.04766
_cell_angle_gamma  90.00000
_cell_volume       366.97315
_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 0.52132 0.25000 0.41461 1.00000
  Nd2 Nd 0.47868 0.75000 0.58539 1.00000
  Nd3 Nd 0.72611 0.25000 0.88057 1.00000
  Nd4 Nd 0.27389 0.75000 0.11943 1.00000
  Nd5 Nd 0.88799 0.00367 0.28124 1.00000
  Nd6 Nd 0.11201 0.50367 0.71876 1.00000
  Nd7 Nd 0.88799 0.49633 0.28124 1.00000
  Nd8 Nd 0.11201 0.99633 0.71876 1.00000
  Sn1 Sn 0.34804 0.25000 0.04867 1.00000
  Sn2 Sn 0.65196 0.75000 0.95133 1.00000
  Rh1 Rh 0.24939 0.25000 0.55969 1.00000
  Rh2 Rh 0.75061 0.75000 0.44031 1.00000
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