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Tb2ScGa3

Alexandria ALEX

Alex-ID: agm003420179 · Space group: Immm (#71)

Basic Information

Formula
Tb2ScGa3
Alex-ID
agm003420179
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.38
ų
Cell a
3.4653
Å
Cell b
5.8581
Å
Cell c
7.9289
Å
α angle
111.68
°
β angle
102.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ScGa3
Tb
2.00 · 33.3%
Sc
1.00 · 16.7%
Ga
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3012
eV/atom
Formation energy
-0.3335
eV/atom
Corrected total energy
-26.6853
eV
Raw total energy
-26.6853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
6.4615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_900_spg71

Decomposition

Tb3Ga5 Tb2Sc3Ga4 TbGa

Computed at

2022-02-14 09:42:50.356507

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: agm003420179).

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 agm003420179
data_agm003420179
_cell_length_a     3.46529
_cell_length_b     5.85814
_cell_length_c     7.92890
_cell_angle_alpha  111.67965
_cell_angle_beta   102.62227
_cell_angle_gamma  90.00000
_cell_volume       145.37783
_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 0.67035 0.17035 0.34070 1.00000
  Tb2 Tb 0.32965 0.82965 0.65930 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.34305 0.34305 0.68610 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.65695 0.65695 0.31390 1.00000
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