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Tb6GaPd5

Alexandria ALEX

Alex-ID: agm006136552 · Space group: Cmmm (#65)

Basic Information

Formula
Tb6GaPd5
Alex-ID
agm006136552
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
265.46
ų
Cell a
5.0173
Å
Cell b
7.0133
Å
Cell c
7.9583
Å
α angle
90.00
°
β angle
108.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6GaPd5
Tb
6.00 · 50.0%
Pd
5.00 · 41.7%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.8121
eV/atom
Corrected total energy
-66.5327
eV
Raw total energy
-66.5327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TbGa TbPd

Computed at

2023-08-27 01:00:32.675007

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: agm006136552).

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 agm006136552
data_agm006136552
_cell_length_a     5.01731
_cell_length_b     7.01332
_cell_length_c     7.95831
_cell_angle_alpha  90.00034
_cell_angle_beta   108.56986
_cell_angle_gamma  90.00024
_cell_volume       265.45725
_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 0.83202 0.74979 0.66295 1.00000
  Tb2 Tb 0.83203 0.25021 0.66297 1.00000
  Tb3 Tb 0.50001 0.25579 0.00000 1.00000
  Tb4 Tb 0.49999 0.74421 1.00000 1.00000
  Tb5 Tb 0.16797 0.74979 0.33703 1.00000
  Tb6 Tb 0.16798 0.25021 0.33705 1.00000
  Pd1 Pd 0.66705 0.50000 0.33590 1.00000
  Pd2 Pd 0.34440 0.00001 0.68497 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.65560 0.99999 0.31503 1.00000
  Pd5 Pd 0.33295 0.50000 0.66410 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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