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KTbBi2Pd5

Alexandria ALEX

Alex-ID: agm060136587 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
KTbBi2Pd5
Alex-ID
agm060136587
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
208.80
ų
Cell a
4.2193
Å
Cell b
4.2193
Å
Cell c
11.7286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTbBi2Pd5
K
1.00 · 11.1%
Tb
1.00 · 11.1%
Bi
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.5786
eV/atom
Corrected total energy
-44.6678
eV
Raw total energy
-44.6678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

KBiPd Tb4BiPd15 K(BiPd)2 Tb8BiPd24

Computed at

2024-09-04 16:11:32.375758

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: agm060136587).

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 agm060136587
data_agm060136587
_cell_length_a     4.21934
_cell_length_b     4.21934
_cell_length_c     11.72863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.80283
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.17894 1.00000
  Bi2 Bi 0.00000 0.00000 0.82106 1.00000
  Pd1 Pd 0.50000 0.00000 0.32852 1.00000
  Pd2 Pd 0.00000 0.50000 0.32852 1.00000
  Pd3 Pd 0.50000 0.00000 0.67148 1.00000
  Pd4 Pd 0.00000 0.50000 0.67148 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
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