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Tb(PrGa)3

Alexandria ALEX

Alex-ID: agm003545167 · Space group: C2/m (#12)

Basic Information

Formula
Tb(PrGa)3
Alex-ID
agm003545167
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.36
ų
Cell a
7.3695
Å
Cell b
7.3695
Å
Cell c
7.5153
Å
α angle
90.68
°
β angle
90.68
°
γ angle
98.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PrGa)3
Tb
2.00 · 14.3%
Pr
6.00 · 42.9%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.3393
eV/atom
Corrected total energy
-60.8950
eV
Raw total energy
-60.8950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
15.0393
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Pr5Ga3 Tb3(PrGa2)2 PrGa

Computed at

2022-03-24 16:40:51.822173

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: agm003545167).

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 agm003545167
data_agm003545167
_cell_length_a     7.36949
_cell_length_b     7.36949
_cell_length_c     7.51531
_cell_angle_alpha  90.68119
_cell_angle_beta   90.68119
_cell_angle_gamma  98.72990
_cell_volume       403.35578
_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 0.72405 0.72405 0.88059 1.00000
  Tb2 Tb 0.27595 0.27595 0.11941 1.00000
  Pr1 Pr 0.66241 0.66241 0.36396 1.00000
  Pr2 Pr 0.18690 0.81310 0.50000 1.00000
  Pr3 Pr 0.81310 0.18690 0.50000 1.00000
  Pr4 Pr 0.25225 0.74775 0.00000 1.00000
  Pr5 Pr 0.74775 0.25225 0.00000 1.00000
  Pr6 Pr 0.33759 0.33759 0.63604 1.00000
  Ga1 Ga 0.96358 0.96358 0.19285 1.00000
  Ga2 Ga 0.99217 0.50374 0.73941 1.00000
  Ga3 Ga 0.50374 0.99217 0.73941 1.00000
  Ga4 Ga 0.00783 0.49626 0.26059 1.00000
  Ga5 Ga 0.49626 0.00783 0.26059 1.00000
  Ga6 Ga 0.03642 0.03642 0.80715 1.00000
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