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Sc3B2Rh9

Alexandria ALEX

Alex-ID: agm024822443 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Sc3B2Rh9
Alex-ID
agm024822443
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
398.89
ų
Cell a
5.6971
Å
Cell b
5.6971
Å
Cell c
14.1909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3B2Rh9
Sc
6.00 · 21.4%
B
4.00 · 14.3%
Rh
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.7423
eV/atom
Corrected total energy
-217.8099
eV
Raw total energy
-217.8099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
21.0775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_4_spg194

Decomposition

Sc3B2Rh9

Computed at

2025-02-06 21:47:10

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: agm024822443).

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 agm024822443
data_agm024822443
_cell_length_a     5.69712
_cell_length_b     5.69712
_cell_length_c     14.19085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       398.88722
_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 0.00000 0.00000 0.75000 1.00000
  Sc2 Sc 0.00000 0.00000 0.25000 1.00000
  Sc3 Sc 0.66667 0.33333 0.92083 1.00000
  Sc4 Sc 0.33333 0.66667 0.07917 1.00000
  Sc5 Sc 0.33333 0.66667 0.42083 1.00000
  Sc6 Sc 0.66667 0.33333 0.57917 1.00000
  B1 B 0.66667 0.33333 0.16034 1.00000
  B2 B 0.33333 0.66667 0.83966 1.00000
  B3 B 0.33333 0.66667 0.66034 1.00000
  B4 B 0.66667 0.33333 0.33966 1.00000
  Rh1 Rh 0.50439 0.00878 0.75000 1.00000
  Rh2 Rh 0.99122 0.49561 0.75000 1.00000
  Rh3 Rh 0.50439 0.49561 0.75000 1.00000
  Rh4 Rh 0.49561 0.99122 0.25000 1.00000
  Rh5 Rh 0.00878 0.50439 0.25000 1.00000
  Rh6 Rh 0.49561 0.50439 0.25000 1.00000
  Rh7 Rh 0.16022 0.32044 0.92053 1.00000
  Rh8 Rh 0.67956 0.83978 0.92053 1.00000
  Rh9 Rh 0.16022 0.83978 0.92053 1.00000
  Rh10 Rh 0.83978 0.67956 0.07947 1.00000
  Rh11 Rh 0.32044 0.16022 0.07947 1.00000
  Rh12 Rh 0.83978 0.16022 0.07947 1.00000
  Rh13 Rh 0.83978 0.67956 0.42053 1.00000
  Rh14 Rh 0.32044 0.16022 0.42053 1.00000
  Rh15 Rh 0.83978 0.16022 0.42053 1.00000
  Rh16 Rh 0.16022 0.32044 0.57947 1.00000
  Rh17 Rh 0.67956 0.83978 0.57947 1.00000
  Rh18 Rh 0.16022 0.83978 0.57947 1.00000
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