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Sm2ZrAl2Rh5

Alexandria ALEX

Alex-ID: agm005144281 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2ZrAl2Rh5
Alex-ID
agm005144281
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
358.97
ų
Cell a
3.4936
Å
Cell b
10.1366
Å
Cell c
10.1366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ZrAl2Rh5
Sm
4.00 · 20.0%
Zr
2.00 · 10.0%
Al
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.8581
eV/atom
Corrected total energy
-141.6486
eV
Raw total energy
-141.6486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ZrAlRh2 Sm2AlRh3

Computed at

2022-07-14 11:19:26.116161

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: agm005144281).

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 agm005144281
data_agm005144281
_cell_length_a     3.49357
_cell_length_b     10.13665
_cell_length_c     10.13665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.96996
_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 0.67453 0.17453 1.00000
  Sm2 Sm 0.00000 0.32547 0.82547 1.00000
  Sm3 Sm 0.00000 0.17453 0.32547 1.00000
  Sm4 Sm 0.00000 0.82547 0.67453 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.12222 0.62222 1.00000
  Al2 Al 0.00000 0.87778 0.37778 1.00000
  Al3 Al 0.00000 0.62222 0.87778 1.00000
  Al4 Al 0.00000 0.37778 0.12222 1.00000
  Rh1 Rh 0.50000 0.20883 0.06775 1.00000
  Rh2 Rh 0.50000 0.79117 0.93225 1.00000
  Rh3 Rh 0.50000 0.06775 0.79117 1.00000
  Rh4 Rh 0.50000 0.70883 0.43225 1.00000
  Rh5 Rh 0.50000 0.93225 0.20883 1.00000
  Rh6 Rh 0.50000 0.29117 0.56775 1.00000
  Rh7 Rh 0.50000 0.56775 0.70883 1.00000
  Rh8 Rh 0.50000 0.43225 0.29117 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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