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Sm2BPRh6

Alexandria ALEX

Alex-ID: agm017253050 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Sm2BPRh6
Alex-ID
agm017253050
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
164.28
ų
Cell a
6.1475
Å
Cell b
6.1475
Å
Cell c
6.1475
Å
α angle
120.02
°
β angle
119.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2BPRh6
Sm
2.00 · 20.0%
B
1.00 · 10.0%
P
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.7835
eV/atom
Corrected total energy
-73.4782
eV
Raw total energy
-73.4782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
0.4997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Sm10P19Rh28 Sm6P13Rh20 Sm2PRh6 SmBRh3

Computed at

2024-09-25 16:32:29.280128

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: agm017253050).

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 agm017253050
data_agm017253050
_cell_length_a     6.14747
_cell_length_b     6.14747
_cell_length_c     6.14747
_cell_angle_alpha  120.02204
_cell_angle_beta   119.97491
_cell_angle_gamma  90.00264
_cell_volume       164.27941
_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 0.24964 0.74964 0.50000 1.00000
  Sm2 Sm 0.74959 0.24959 0.50000 1.00000
  B1 B 0.00059 0.00059 0.00000 1.00000
  P1 P 0.50050 0.50050 0.00000 1.00000
  Rh1 Rh 0.24092 0.24109 0.48297 1.00000
  Rh2 Rh 0.75881 0.75881 0.00000 1.00000
  Rh3 Rh 0.75812 0.75794 0.51703 1.00000
  Rh4 Rh 0.75812 0.24109 0.00017 1.00000
  Rh5 Rh 0.24183 0.24183 0.00000 1.00000
  Rh6 Rh 0.24092 0.75794 0.99983 1.00000
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