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Tb3Sc3In2Tc

Alexandria ALEX

Alex-ID: agm036725870 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb3Sc3In2Tc
Alex-ID
agm036725870
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
229.95
ų
Cell a
8.2713
Å
Cell b
8.2713
Å
Cell c
3.8811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sc3In2Tc
Tb
3.00 · 33.3%
Sc
3.00 · 33.3%
In
2.00 · 22.2%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.3064
eV/atom
Corrected total energy
-51.5543
eV
Raw total energy
-51.5543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6197
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tb2In Tb4ScIn3 Sc3Tc ScTc2

Computed at

2024-12-23 12:57:31

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: agm036725870).

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 agm036725870
data_agm036725870
_cell_length_a     8.27135
_cell_length_b     8.27135
_cell_length_c     3.88113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.95448
_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 0.38870 0.00000 0.00000 1.00000
  Tb2 Tb 0.61130 0.61130 0.00000 1.00000
  Tb3 Tb 0.00000 0.38870 0.00000 1.00000
  Sc1 Sc 0.00000 0.76785 0.50000 1.00000
  Sc2 Sc 0.23215 0.23215 0.50000 1.00000
  Sc3 Sc 0.76785 0.00000 0.50000 1.00000
  In1 In 0.66667 0.33333 0.50000 1.00000
  In2 In 0.33333 0.66667 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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