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Tb2GdSi4

Alexandria ALEX

Alex-ID: agm078992047 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb2GdSi4
Alex-ID
agm078992047
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.61
ų
Cell a
9.2603
Å
Cell b
9.2603
Å
Cell c
9.2603
Å
α angle
155.79
°
β angle
153.40
°
γ angle
36.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2GdSi4
Tb
2.00 · 28.6%
Gd
1.00 · 14.3%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7562
eV/atom
Corrected total energy
-50.3313
eV
Raw total energy
-50.3313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.0476
Total magnetisation
6.9483
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

Tb2GdSi4

Computed at

2025-01-10 04:41:17

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: agm078992047).

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 agm078992047
data_agm078992047
_cell_length_a     9.26026
_cell_length_b     9.26026
_cell_length_c     9.26026
_cell_angle_alpha  155.78697
_cell_angle_beta   153.40473
_cell_angle_gamma  36.27195
_cell_volume       145.61481
_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 0.68289 0.68289 0.00000 1.00000
  Tb2 Tb 0.31711 0.31711 0.00000 1.00000
  Gd1 Gd 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.85137 0.85137 0.00000 1.00000
  Si2 Si 0.14863 0.14863 0.00000 1.00000
  Si3 Si 0.06637 0.56637 0.50000 1.00000
  Si4 Si 0.93363 0.43363 0.50000 1.00000
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