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Tb2GaCuSi2

Alexandria ALEX

Alex-ID: agm098552976 · Space group: Pmm2 (#25)

Basic Information

Formula
Tb2GaCuSi2
Alex-ID
agm098552976
Elements
4
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
117.25
ų
Cell a
4.0705
Å
Cell b
4.0816
Å
Cell c
7.0575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2GaCuSi2
Tb
2.00 · 33.3%
Ga
1.00 · 16.7%
Cu
1.00 · 16.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.6894
eV/atom
Corrected total energy
-31.4366
eV
Raw total energy
-31.4366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
2.2476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_495_spg25

Decomposition

TbGa2 Tb3(CuSi2)2

Computed at

2025-04-14 00:14:08

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: agm098552976).

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 agm098552976
data_agm098552976
_cell_length_a     4.07047
_cell_length_b     4.08157
_cell_length_c     7.05746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.25191
_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 0.00000 0.50000 0.02470 1.00000
  Tb2 Tb 0.00000 0.00000 0.52287 1.00000
  Ga1 Ga 0.50000 0.00000 0.86113 1.00000
  Cu1 Cu 0.50000 0.50000 0.35159 1.00000
  Si1 Si 0.50000 0.50000 0.67697 1.00000
  Si2 Si 0.50000 0.00000 0.20204 1.00000
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