Navigation

HEAS Data Platform · Materials Science Database

RbScTc2

Alexandria ALEX

Alex-ID: agm002887751 · Space group: I-42d (#122)

Basic Information

Formula
RbScTc2
Alex-ID
agm002887751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
192.31
ų
Cell a
4.4300
Å
Cell b
4.4300
Å
Cell c
10.2877
Å
α angle
77.57
°
β angle
77.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbScTc2
Sc
2.00 · 25.0%
Tc
4.00 · 50.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.5532
eV/atom
Formation energy
1.3254
eV/atom
Corrected total energy
-45.4586
eV
Raw total energy
-45.4586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
7.1490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Rb ScTc2

Computed at

2023-03-26 18:26:19.996370

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: agm002887751).

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 agm002887751
data_agm002887751
_cell_length_a     4.42995
_cell_length_b     4.42995
_cell_length_c     10.28772
_cell_angle_alpha  77.56670
_cell_angle_beta   77.56670
_cell_angle_gamma  90.00000
_cell_volume       192.30502
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.50377 0.12500 0.25000 1.00000
  Tc2 Tc 0.24623 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.49623 0.75000 1.00000
  Tc4 Tc 0.87500 0.75377 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
Get direct link