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Sm3Zn2Rh

Alexandria ALEX

Alex-ID: agm014283718 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3Zn2Rh
Alex-ID
agm014283718
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
279.15
ų
Cell a
8.0724
Å
Cell b
8.0724
Å
Cell c
7.1828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Zn2Rh
Sm
6.00 · 50.0%
Zn
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.4607
eV/atom
Corrected total energy
-53.6848
eV
Raw total energy
-53.6848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.8204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

Sm6Zn5Rh Sm5Rh3 SmZn2

Computed at

2025-04-15 11:15:31

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: agm014283718).

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 agm014283718
data_agm014283718
_cell_length_a     8.07244
_cell_length_b     8.07244
_cell_length_c     7.18283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.38825
_cell_volume       279.14818
_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 0.32981 0.67019 0.26161 1.00000
  Sm2 Sm 0.00000 0.00000 0.74524 1.00000
  Sm3 Sm 0.67019 0.32981 0.73839 1.00000
  Sm4 Sm 0.32981 0.67019 0.73839 1.00000
  Sm5 Sm 0.67019 0.32981 0.26161 1.00000
  Sm6 Sm 0.00000 0.00000 0.25476 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.83362 0.16638 0.00000 1.00000
  Zn4 Zn 0.16638 0.83362 0.00000 1.00000
  Rh1 Rh 0.84463 0.15537 0.50000 1.00000
  Rh2 Rh 0.15537 0.84463 0.50000 1.00000
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