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Tb2Ga9Pd5

Alexandria ALEX

Alex-ID: agm007979050 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Ga9Pd5
Alex-ID
agm007979050
Elements
3
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
274.19
ų
Cell a
8.1669
Å
Cell b
8.1669
Å
Cell c
8.1669
Å
α angle
134.34
°
β angle
134.34
°
γ angle
66.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ga9Pd5
Tb
2.00 · 12.5%
Ga
9.00 · 56.3%
Pd
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.6153
eV/atom
Corrected total energy
-72.3382
eV
Raw total energy
-72.3382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C9_9_spg139

Decomposition

Tb4Ga20Pd11 TbGa2Pd GaPd

Computed at

2024-04-21 21:27:48.765344

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: agm007979050).

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 agm007979050
data_agm007979050
_cell_length_a     8.16686
_cell_length_b     8.16686
_cell_length_c     8.16686
_cell_angle_alpha  134.34269
_cell_angle_beta   134.34269
_cell_angle_gamma  66.55324
_cell_volume       274.19462
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.56411 0.56411 0.42320 1.00000
  Ga2 Ga 0.85909 0.43589 0.00000 1.00000
  Ga3 Ga 0.14091 0.14091 0.57680 1.00000
  Ga4 Ga 0.14091 0.56411 0.00000 1.00000
  Ga5 Ga 0.43589 0.43589 0.57680 1.00000
  Ga6 Ga 0.85909 0.85909 0.42320 1.00000
  Ga7 Ga 0.43589 0.85909 0.00000 1.00000
  Ga8 Ga 0.00000 0.00000 0.00000 1.00000
  Ga9 Ga 0.56411 0.14091 0.00000 1.00000
  Pd1 Pd 0.81224 0.81224 0.00000 1.00000
  Pd2 Pd 0.18776 0.18776 0.00000 1.00000
  Pd3 Pd 0.75000 0.25000 0.50000 1.00000
  Pd4 Pd 0.25000 0.75000 0.50000 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
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