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Sm4Sb3(HRh)2

Alexandria ALEX

Alex-ID: agm006569749 · Space group: P-1 (#2)

Basic Information

Formula
Sm4Sb3(HRh)2
Alex-ID
agm006569749
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.45
ų
Cell a
5.6861
Å
Cell b
5.8706
Å
Cell c
7.3478
Å
α angle
97.82
°
β angle
100.34
°
γ angle
98.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Sb3(HRh)2
Sm
4.00 · 36.4%
Sb
3.00 · 27.3%
H
2.00 · 18.2%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.8060
eV/atom
Corrected total energy
-61.3095
eV
Raw total energy
-61.3095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_140_spg2

Decomposition

SmSbRh SmH2 SmSb

Computed at

2024-02-27 02:46:31

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: agm006569749).

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 agm006569749
data_agm006569749
_cell_length_a     5.68614
_cell_length_b     5.87056
_cell_length_c     7.34782
_cell_angle_alpha  97.82448
_cell_angle_beta   100.34396
_cell_angle_gamma  98.27162
_cell_volume       235.45159
_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 0.20334 0.62854 0.24202 1.00000
  Sm2 Sm 0.61484 0.18615 0.22999 1.00000
  Sm3 Sm 0.38516 0.81385 0.77001 1.00000
  Sm4 Sm 0.79666 0.37146 0.75798 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.77667 0.77306 0.48621 1.00000
  Sb3 Sb 0.22333 0.22694 0.51379 1.00000
  H1 H 0.83056 0.43868 0.08299 1.00000
  H2 H 0.16944 0.56132 0.91701 1.00000
  Rh1 Rh 0.68114 0.67796 0.10295 1.00000
  Rh2 Rh 0.31886 0.32204 0.89705 1.00000
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