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ScBRh

Alexandria ALEX

Alex-ID: agm002017692 · Space group: Cm (#8)

Basic Information

Formula
ScBRh
Alex-ID
agm002017692
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
173.67
ų
Cell a
5.6758
Å
Cell b
3.4526
Å
Cell c
9.3614
Å
α angle
90.00
°
β angle
108.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBRh
Sc
4.00 · 33.3%
B
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2864
eV/atom
Formation energy
-0.5986
eV/atom
Corrected total energy
-88.6245
eV
Raw total energy
-88.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1048
eV
DOS at Fermi level
6.2202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2825_spg8

Decomposition

Sc3B2Rh5 ScB2 ScRh

Computed at

2021-09-28 10:22:07

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: agm002017692).

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 agm002017692
data_agm002017692
_cell_length_a     5.67583
_cell_length_b     3.45264
_cell_length_c     9.36141
_cell_angle_alpha  90.00000
_cell_angle_beta   108.79310
_cell_angle_gamma  90.00000
_cell_volume       173.67165
_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 0.31778 0.00000 0.47347 1.00000
  Sc2 Sc 0.31778 0.50000 0.97347 1.00000
  Sc3 Sc 0.93575 0.00000 0.11370 1.00000
  Sc4 Sc 0.93575 0.50000 0.61370 1.00000
  B1 B 0.69559 0.00000 0.71984 1.00000
  B2 B 0.69559 0.50000 0.21984 1.00000
  B3 B 0.99994 0.00000 0.82816 1.00000
  B4 B 0.99994 0.50000 0.32816 1.00000
  Rh1 Rh 0.75292 0.00000 0.35580 1.00000
  Rh2 Rh 0.75292 0.50000 0.85580 1.00000
  Rh3 Rh 0.34724 0.00000 0.76572 1.00000
  Rh4 Rh 0.34724 0.50000 0.26572 1.00000
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