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Sm2Be4Rh5

Alexandria ALEX

Alex-ID: agm005667452 · Space group: Fmmm (#69)

Basic Information

Formula
Sm2Be4Rh5
Alex-ID
agm005667452
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
167.40
ų
Cell a
5.7224
Å
Cell b
5.5413
Å
Cell c
6.7960
Å
α angle
77.44
°
β angle
65.10
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Be4Rh5
Sm
2.00 · 18.2%
Be
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.6463
eV/atom
Corrected total energy
-68.2184
eV
Raw total energy
-68.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Be5Rh3 Sm3Be2Rh5 BeRh

Computed at

2023-06-21 10:07:13.218171

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: agm005667452).

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 agm005667452
data_agm005667452
_cell_length_a     5.72240
_cell_length_b     5.54127
_cell_length_c     6.79604
_cell_angle_alpha  77.44450
_cell_angle_beta   65.10166
_cell_angle_gamma  58.91273
_cell_volume       167.39595
_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 0.86294 0.00000 0.27413 1.00000
  Sm2 Sm 0.13706 1.00000 0.72587 1.00000
  Be1 Be 0.46646 0.32517 0.74191 1.00000
  Be2 Be 0.53354 0.67483 0.25809 1.00000
  Be3 Be 0.20837 0.32517 0.25809 1.00000
  Be4 Be 0.79163 0.67483 0.74191 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.25000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
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