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Tb2Sc2In3

Alexandria ALEX

Alex-ID: agm009748069 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Sc2In3
Alex-ID
agm009748069
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.12
ų
Cell a
6.2194
Å
Cell b
6.2194
Å
Cell c
8.5408
Å
α angle
85.28
°
β angle
85.28
°
γ angle
32.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc2In3
Tb
2.00 · 28.6%
Sc
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-32.3460
eV
Raw total energy
-32.3460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
7.3909
Total magnetisation
0.8280
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

Sc2In TbIn

Computed at

2024-06-24 11:17:19.228739

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: agm009748069).

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 agm009748069
data_agm009748069
_cell_length_a     6.21939
_cell_length_b     6.21939
_cell_length_c     8.54079
_cell_angle_alpha  85.28087
_cell_angle_beta   85.28087
_cell_angle_gamma  32.96934
_cell_volume       179.11849
_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 0.71163 0.71163 0.33658 1.00000
  Tb2 Tb 0.28837 0.28837 0.66342 1.00000
  Sc1 Sc 0.44416 0.44416 0.21844 1.00000
  Sc2 Sc 0.55584 0.55584 0.78156 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.85704 0.85704 0.96604 1.00000
  In3 In 0.14296 0.14296 0.03396 1.00000
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