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TbScSi

Alexandria ALEX

Alex-ID: agm005673573 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TbScSi
Alex-ID
agm005673573
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
137.62
ų
Cell a
4.2122
Å
Cell b
4.2122
Å
Cell c
7.7564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbScSi
Tb
2.00 · 33.3%
Sc
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.6224
eV/atom
Corrected total energy
-36.5079
eV
Raw total energy
-36.5079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1531
Total magnetisation
1.1249
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Tb2ScSi2 Sc5Si3 Tb

Computed at

2023-06-18 11:01:45.681024

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: agm005673573).

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 agm005673573
data_agm005673573
_cell_length_a     4.21222
_cell_length_b     4.21222
_cell_length_c     7.75643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.62098
_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
  Tb1 Tb 0.75000 0.75000 0.35388 1.00000
  Tb2 Tb 0.25000 0.25000 0.64612 1.00000
  Sc1 Sc 0.25000 0.75000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.00000 1.00000
  Si1 Si 0.25000 0.25000 0.25123 1.00000
  Si2 Si 0.75000 0.75000 0.74877 1.00000
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