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Tb3AlGe3

Alexandria ALEX

Alex-ID: agm048277673 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb3AlGe3
Alex-ID
agm048277673
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
308.79
ų
Cell a
5.7337
Å
Cell b
5.7337
Å
Cell c
13.8475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3AlGe3
Tb
6.00 · 42.9%
Al
2.00 · 14.3%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7836
eV/atom
Corrected total energy
-73.9591
eV
Raw total energy
-73.9591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
6.9007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_621_spg63

Decomposition

Tb3AlGe3

Computed at

2025-01-02 03:52:51

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: agm048277673).

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 agm048277673
data_agm048277673
_cell_length_a     5.73370
_cell_length_b     5.73370
_cell_length_c     13.84752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.28991
_cell_volume       308.78545
_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 0.30225 0.69775 0.89944 1.00000
  Tb2 Tb 0.69775 0.30225 0.10056 1.00000
  Tb3 Tb 0.30225 0.69775 0.60056 1.00000
  Tb4 Tb 0.69775 0.30225 0.39944 1.00000
  Tb5 Tb 0.01856 0.98144 0.75000 1.00000
  Tb6 Tb 0.98144 0.01856 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.59054 0.40946 0.89841 1.00000
  Ge2 Ge 0.40946 0.59054 0.10159 1.00000
  Ge3 Ge 0.59054 0.40946 0.60159 1.00000
  Ge4 Ge 0.40946 0.59054 0.39841 1.00000
  Ge5 Ge 0.74499 0.25501 0.75000 1.00000
  Ge6 Ge 0.25501 0.74499 0.25000 1.00000
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