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Sm(Zn3Rh2)2

Alexandria ALEX

Alex-ID: agm003662232 · Space group: I-42m (#121)

Basic Information

Formula
Sm(Zn3Rh2)2
Alex-ID
agm003662232
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
201.16
ų
Cell a
6.5948
Å
Cell b
6.5948
Å
Cell c
6.5948
Å
α angle
89.09
°
β angle
120.53
°
γ angle
120.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Zn3Rh2)2
Sm
1.00 · 9.1%
Zn
6.00 · 54.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2958
eV/atom
Formation energy
-0.2026
eV/atom
Corrected total energy
-44.0275
eV
Raw total energy
-44.0275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

SmZn3Rh2 Zn2Rh Zn4Rh3

Computed at

2022-04-28 09:44:56.032152

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: agm003662232).

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 agm003662232
data_agm003662232
_cell_length_a     6.59477
_cell_length_b     6.59477
_cell_length_c     6.59477
_cell_angle_alpha  89.08637
_cell_angle_beta   120.52888
_cell_angle_gamma  120.52888
_cell_volume       201.15886
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.88704 0.51320 1.00000
  Zn2 Zn 0.00000 0.51320 0.88704 1.00000
  Zn3 Zn 0.62616 0.11296 0.11296 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.37384 0.48680 0.48680 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 1.00000 0.24787 0.59773 1.00000
  Rh2 Rh 0.65014 0.40227 0.40227 1.00000
  Rh3 Rh 1.00000 0.59773 0.24787 1.00000
  Rh4 Rh 0.34986 0.75213 0.75213 1.00000
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