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Tb2Sc3Ge4

Alexandria ALEX

Alex-ID: agm005676340 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb2Sc3Ge4
Alex-ID
agm005676340
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
384.61
ų
Cell a
7.2582
Å
Cell b
7.5200
Å
Cell c
7.4989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc3Ge4
Tb
4.00 · 22.2%
Sc
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9131
eV/atom
Corrected total energy
-109.8923
eV
Raw total energy
-109.8923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Tb2Sc3Ge4

Computed at

2023-06-28 05:30:28.894032

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: agm005676340).

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 agm005676340
data_agm005676340
_cell_length_a     7.25817
_cell_length_b     7.51999
_cell_length_c     7.49891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.00246
_cell_volume       384.61038
_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 0.56547 0.19321 0.32269 1.00000
  Tb2 Tb 0.93453 0.80679 0.82269 1.00000
  Tb3 Tb 0.43453 0.80679 0.67731 1.00000
  Tb4 Tb 0.06547 0.19321 0.17731 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.74372 0.24812 0.83120 1.00000
  Sc4 Sc 0.75628 0.75188 0.33120 1.00000
  Sc5 Sc 0.25628 0.75188 0.16880 1.00000
  Sc6 Sc 0.24372 0.24812 0.66880 1.00000
  Ge1 Ge 0.84705 0.08357 0.54137 1.00000
  Ge2 Ge 0.65295 0.91643 0.04137 1.00000
  Ge3 Ge 0.15295 0.91643 0.45863 1.00000
  Ge4 Ge 0.34705 0.08357 0.95863 1.00000
  Ge5 Ge 0.86482 0.49300 0.13158 1.00000
  Ge6 Ge 0.63518 0.50700 0.63158 1.00000
  Ge7 Ge 0.13518 0.50700 0.86842 1.00000
  Ge8 Ge 0.36482 0.49300 0.36842 1.00000
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