Navigation

HEAS Data Platform · Materials Science Database

Tb2Sc2Si2O

Alexandria ALEX

Alex-ID: agm024279315 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Sc2Si2O
Alex-ID
agm024279315
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.85
ų
Cell a
8.2317
Å
Cell b
8.2317
Å
Cell c
8.2317
Å
α angle
150.15
°
β angle
150.15
°
γ angle
42.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc2Si2O
Tb
2.00 · 28.6%
Sc
2.00 · 28.6%
Si
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5144
eV/atom
Corrected total energy
-48.3327
eV
Raw total energy
-47.6305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.5603
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C2D2_520_spg69

Decomposition

Tb2Sc2Si2O

Computed at

2025-01-03 06:55:13

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: agm024279315).

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 agm024279315
data_agm024279315
_cell_length_a     8.23173
_cell_length_b     8.23173
_cell_length_c     8.23173
_cell_angle_alpha  150.14787
_cell_angle_beta   150.14787
_cell_angle_gamma  42.72440
_cell_volume       137.85417
_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 0.17287 0.17287 0.00000 1.00000
  Tb2 Tb 0.82713 0.82713 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.36914 0.36914 0.00000 1.00000
  Si2 Si 0.63086 0.63086 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
Get direct link