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Sm2BeRh3

Alexandria ALEX

Alex-ID: agm005694273 · Space group: R-3m (#166)

Basic Information

Formula
Sm2BeRh3
Alex-ID
agm005694273
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.65
ų
Cell a
5.0340
Å
Cell b
5.0340
Å
Cell c
5.0340
Å
α angle
67.51
°
β angle
67.51
°
γ angle
67.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2BeRh3
Sm
2.00 · 33.3%
Be
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.6745
eV/atom
Corrected total energy
-39.2748
eV
Raw total energy
-39.2748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sm3Be2Rh5 SmRh

Computed at

2023-08-07 05:46:55.940371

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: agm005694273).

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 agm005694273
data_agm005694273
_cell_length_a     5.03404
_cell_length_b     5.03404
_cell_length_c     5.03404
_cell_angle_alpha  67.50754
_cell_angle_beta   67.50755
_cell_angle_gamma  67.50754
_cell_volume       104.64779
_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 0.36952 0.36952 0.36952 1.00000
  Sm2 Sm 0.63048 0.63048 0.63048 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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