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Sc2Al5Tc2Rh

Alexandria ALEX

Alex-ID: agm005143249 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Al5Tc2Rh
Alex-ID
agm005143249
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
338.28
ų
Cell a
3.2242
Å
Cell b
10.2431
Å
Cell c
10.2431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Al5Tc2Rh
Sc
4.00 · 20.0%
Al
10.00 · 50.0%
Tc
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2443
eV/atom
Formation energy
-0.3914
eV/atom
Corrected total energy
-126.7768
eV
Raw total energy
-126.7768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
14.8780
Total magnetisation
-0.0076
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sc2Al3Rh Sc2Al3Tc AlTc2 Sc2(Al3Rh)3

Computed at

2022-07-14 11:33:20.348445

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: agm005143249).

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 agm005143249
data_agm005143249
_cell_length_a     3.22418
_cell_length_b     10.24307
_cell_length_c     10.24307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.28268
_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 0.68795 0.18795 1.00000
  Sc2 Sc 0.00000 0.31205 0.81205 1.00000
  Sc3 Sc 0.00000 0.18795 0.31205 1.00000
  Sc4 Sc 0.00000 0.81205 0.68795 1.00000
  Al1 Al 0.50000 0.19233 0.04940 1.00000
  Al2 Al 0.50000 0.80767 0.95060 1.00000
  Al3 Al 0.50000 0.04940 0.80767 1.00000
  Al4 Al 0.50000 0.69233 0.45060 1.00000
  Al5 Al 0.50000 0.95060 0.19233 1.00000
  Al6 Al 0.50000 0.30767 0.54940 1.00000
  Al7 Al 0.50000 0.54940 0.69233 1.00000
  Al8 Al 0.50000 0.45060 0.30767 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.13169 0.63169 1.00000
  Tc2 Tc 0.00000 0.86831 0.36831 1.00000
  Tc3 Tc 0.00000 0.63169 0.86831 1.00000
  Tc4 Tc 0.00000 0.36831 0.13169 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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