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RbHfSc

Alexandria ALEX

Alex-ID: agm003142153 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
RbHfSc
Alex-ID
agm003142153
Elements
3
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
251.65
ų
Cell a
13.2792
Å
Cell b
4.3185
Å
Cell c
4.4499
Å
α angle
90.00
°
β angle
99.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHfSc
Sc
2.00 · 33.3%
Hf
2.00 · 33.3%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3793
eV/atom
Formation energy
0.3739
eV/atom
Corrected total energy
-32.2615
eV
Raw total energy
-32.2615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
7.1348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_361_spg63

Decomposition

Hf2Sc Rb Sc

Computed at

2015-05-12 13:08:47

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: agm003142153).

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 agm003142153
data_agm003142153
_cell_length_a     13.27920
_cell_length_b     4.31846
_cell_length_c     4.44992
_cell_angle_alpha  90.00000
_cell_angle_beta   99.54236
_cell_angle_gamma  90.00000
_cell_volume       251.65291
_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 0.91220 0.24689 0.45658 1.00000
  Sc2 Sc 0.08780 0.74689 0.54342 1.00000
  Hf1 Hf 0.92754 0.74652 0.96413 1.00000
  Hf2 Hf 0.07246 0.24652 0.03587 1.00000
  Rb1 Rb 0.65561 0.23223 0.83171 1.00000
  Rb2 Rb 0.34439 0.73223 0.16829 1.00000
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