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Sc6BeRh5

Alexandria ALEX

Alex-ID: agm006110134 · Space group: Immm (#71)

Basic Information

Formula
Sc6BeRh5
Alex-ID
agm006110134
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.47
ų
Cell a
4.5536
Å
Cell b
6.4506
Å
Cell c
7.9140
Å
α angle
114.05
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6BeRh5
Sc
6.00 · 50.0%
Be
1.00 · 8.3%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.8415
eV/atom
Corrected total energy
-88.5710
eV
Raw total energy
-88.5710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ScBe4Rh Sc11Rh4 ScRh

Computed at

2023-08-19 09:11:30.825704

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: agm006110134).

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 agm006110134
data_agm006110134
_cell_length_a     4.55361
_cell_length_b     6.45063
_cell_length_c     7.91405
_cell_angle_alpha  114.05053
_cell_angle_beta   106.71970
_cell_angle_gamma  90.00017
_cell_volume       201.47322
_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
  Sc1 Sc 0.83345 0.58401 0.66691 1.00000
  Sc2 Sc 0.83346 0.08290 0.66691 1.00000
  Sc3 Sc 0.49999 0.75031 1.00000 1.00000
  Sc4 Sc 0.50001 0.24969 0.00000 1.00000
  Sc5 Sc 0.16654 0.91710 0.33309 1.00000
  Sc6 Sc 0.16655 0.41599 0.33309 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66498 0.16498 0.32997 1.00000
  Rh2 Rh 0.33322 0.33322 0.66644 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.66678 0.66678 0.33356 1.00000
  Rh5 Rh 0.33502 0.83502 0.67003 1.00000
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