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RbScTi

Alexandria ALEX

Alex-ID: agm003142805 · Space group: P6_3/mmc (#194)

Basic Information

Formula
RbScTi
Alex-ID
agm003142805
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
177.36
ų
Cell a
5.8343
Å
Cell b
5.8343
Å
Cell c
6.0166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbScTi
Sc
2.00 · 33.3%
Rb
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
1.1581
eV/atom
Formation energy
1.1581
eV/atom
Corrected total energy
-23.4397
eV
Raw total energy
-23.4397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8359
Total magnetisation
4.5998
μB

Additional Information

Prototype ID

ABC_645_spg194

Decomposition

Rb Sc Ti

Computed at

2015-05-12 12:18:43

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: agm003142805).

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 agm003142805
data_agm003142805
_cell_length_a     5.83431
_cell_length_b     5.83431
_cell_length_c     6.01657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.36112
_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 0.33333 0.66667 0.91736 1.00000
  Sc2 Sc 0.66667 0.33333 0.41736 1.00000
  Rb1 Rb 0.00000 0.00000 0.91534 1.00000
  Rb2 Rb 0.00000 0.00000 0.41534 1.00000
  Ti1 Ti 0.33333 0.66667 0.41730 1.00000
  Ti2 Ti 0.66667 0.33333 0.91730 1.00000
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