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RbHfSc

Alexandria ALEX

Alex-ID: agm003142147 · Space group: P2_1 (#4)

Basic Information

Formula
RbHfSc
Alex-ID
agm003142147
Elements
3
Sites
6
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
244.09
ų
Cell a
3.4152
Å
Cell b
5.2505
Å
Cell c
13.7746
Å
α angle
81.22
°
β angle
89.44
°
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
0.4339
eV/atom
Formation energy
0.4285
eV/atom
Corrected total energy
-31.9341
eV
Raw total energy
-31.9341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
9.0350
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_715_spg11

Decomposition

Hf2Sc Rb Sc

Computed at

2015-05-12 13:21:03

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: agm003142147).

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 agm003142147
data_agm003142147
_cell_length_a     3.41515
_cell_length_b     5.25050
_cell_length_c     13.77460
_cell_angle_alpha  81.22415
_cell_angle_beta   89.44346
_cell_angle_gamma  90.00000
_cell_volume       244.09236
_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 0.24155 0.87440 0.98162 1.00000
  Sc2 Sc 0.73380 0.66009 0.16435 1.00000
  Hf1 Hf 0.73949 0.36960 0.98945 1.00000
  Hf2 Hf 0.23301 0.16477 0.15655 1.00000
  Rb1 Rb 0.21361 0.45522 0.72639 1.00000
  Rb2 Rb 0.70646 0.07859 0.41964 1.00000
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