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Tb3ScGa2

Alexandria ALEX

Alex-ID: agm003430833 · Space group: Ibam (#72)

Basic Information

Formula
Tb3ScGa2
Alex-ID
agm003430833
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
306.42
ų
Cell a
6.2737
Å
Cell b
6.2487
Å
Cell c
8.9828
Å
α angle
110.35
°
β angle
110.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ScGa2
Tb
6.00 · 50.0%
Sc
2.00 · 16.7%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.3865
eV/atom
Corrected total energy
-57.2119
eV
Raw total energy
-57.2119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.1177
Total magnetisation
2.8526
μB

Additional Information

Prototype ID

AB2C3_1407_spg72

Decomposition

Tb2Sc3Ga4 Tb3Ga2 Tb

Computed at

2022-02-14 09:54:42.717740

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: agm003430833).

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 agm003430833
data_agm003430833
_cell_length_a     6.27374
_cell_length_b     6.24867
_cell_length_c     8.98279
_cell_angle_alpha  110.34839
_cell_angle_beta   110.43893
_cell_angle_gamma  90.00000
_cell_volume       306.41689
_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 0.42237 0.67942 0.35887 1.00000
  Tb2 Tb 0.57763 0.32058 0.64113 1.00000
  Tb3 Tb 0.06350 0.82058 0.64113 1.00000
  Tb4 Tb 0.93650 0.17942 0.35887 1.00000
  Tb5 Tb 0.49997 0.75000 0.00000 1.00000
  Tb6 Tb 0.50003 0.25000 0.00000 1.00000
  Sc1 Sc 1.00000 0.25000 0.00000 1.00000
  Sc2 Sc 0.00000 0.75000 0.00000 1.00000
  Ga1 Ga 0.36851 0.12963 0.25939 1.00000
  Ga2 Ga 0.63149 0.87037 0.74061 1.00000
  Ga3 Ga 0.10912 0.37037 0.74061 1.00000
  Ga4 Ga 0.89088 0.62963 0.25939 1.00000
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