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SmZrRh

Alexandria ALEX

Alex-ID: agm005677780 · Space group: P-62m (#189)

Basic Information

Formula
SmZrRh
Alex-ID
agm005677780
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
414.63
ų
Cell a
7.0711
Å
Cell b
8.5455
Å
Cell c
8.5455
Å
α angle
67.88
°
β angle
65.56
°
γ angle
65.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZrRh
Sm
6.00 · 33.3%
Zr
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.5170
eV/atom
Corrected total energy
-133.0445
eV
Raw total energy
-133.0445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
21.0964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Zr2Rh Sm7Rh3 Sm5Rh3

Computed at

2023-06-18 15:46:22.675483

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: agm005677780).

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 agm005677780
data_agm005677780
_cell_length_a     7.07115
_cell_length_b     8.54550
_cell_length_c     8.54550
_cell_angle_alpha  67.87857
_cell_angle_beta   65.56030
_cell_angle_gamma  65.56031
_cell_volume       414.63319
_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 0.16435 0.04466 0.54466 1.00000
  Sm2 Sm 0.75368 0.95534 0.45534 1.00000
  Sm3 Sm 0.34283 0.74991 0.24991 1.00000
  Sm4 Sm 0.34264 0.25009 0.75009 1.00000
  Sm5 Sm 0.75382 0.45528 0.95528 1.00000
  Sm6 Sm 0.16439 0.54472 0.04472 1.00000
  Zr1 Zr 0.00928 1.00000 1.00000 1.00000
  Zr2 Zr 0.00928 0.50000 0.50000 1.00000
  Zr3 Zr 0.75336 0.37221 0.37230 1.00000
  Zr4 Zr 0.49788 0.62779 0.62770 1.00000
  Zr5 Zr 0.49788 0.12770 0.12779 1.00000
  Zr6 Zr 0.75336 0.87230 0.87221 1.00000
  Rh1 Rh 0.75252 0.24997 0.74997 1.00000
  Rh2 Rh 0.75247 0.75003 0.25003 1.00000
  Rh3 Rh 0.08641 0.16649 0.16660 1.00000
  Rh4 Rh 0.41951 0.83351 0.83340 1.00000
  Rh5 Rh 0.41951 0.33340 0.33351 1.00000
  Rh6 Rh 0.08642 0.66660 0.66649 1.00000
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