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Sm4Nb4Rh3

Alexandria ALEX

Alex-ID: agm009772302 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm4Nb4Rh3
Alex-ID
agm009772302
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.15
ų
Cell a
22.3447
Å
Cell b
22.3447
Å
Cell c
3.3213
Å
α angle
85.80
°
β angle
85.80
°
γ angle
8.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Nb4Rh3
Sm
4.00 · 36.4%
Nb
4.00 · 36.4%
Rh
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3717
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-82.1507
eV
Raw total energy
-82.1507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Sm3Rh2 Nb15Rh Nb7Rh

Computed at

2024-05-30 11:00:38.527966

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: agm009772302).

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 agm009772302
data_agm009772302
_cell_length_a     22.34468
_cell_length_b     22.34468
_cell_length_c     3.32129
_cell_angle_alpha  85.79716
_cell_angle_beta   85.79716
_cell_angle_gamma  8.52473
_cell_volume       245.15096
_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
  Sm1 Sm 0.08445 0.08445 0.41806 1.00000
  Sm2 Sm 0.28683 0.28683 0.20892 1.00000
  Sm3 Sm 0.71317 0.71317 0.79108 1.00000
  Sm4 Sm 0.91555 0.91555 0.58194 1.00000
  Nb1 Nb 0.53281 0.53281 0.96884 1.00000
  Nb2 Nb 0.46719 0.46719 0.03116 1.00000
  Nb3 Nb 0.83855 0.83855 0.65701 1.00000
  Nb4 Nb 0.16145 0.16145 0.34299 1.00000
  Rh1 Rh 0.63453 0.63453 0.86946 1.00000
  Rh2 Rh 0.36547 0.36547 0.13054 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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