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K2Ti2Pd3

Alexandria ALEX

Alex-ID: agm009018907 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
K2Ti2Pd3
Alex-ID
agm009018907
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.41
ų
Cell a
15.1321
Å
Cell b
15.1321
Å
Cell c
15.1321
Å
α angle
168.06
°
β angle
168.06
°
γ angle
16.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ti2Pd3
K
2.00 · 28.6%
Ti
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3025
eV/atom
Formation energy
-0.1233
eV/atom
Corrected total energy
-34.4359
eV
Raw total energy
-34.4359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
6.2836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_504_spg139

Decomposition

Ti3Pd5 Ti2Pd K

Computed at

2024-07-02 16:36:35.767194

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: agm009018907).

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 agm009018907
data_agm009018907
_cell_length_a     15.13206
_cell_length_b     15.13206
_cell_length_c     15.13206
_cell_angle_alpha  168.05546
_cell_angle_beta   168.05546
_cell_angle_gamma  16.92300
_cell_volume       148.40917
_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 0.91938 0.91938 0.00000 1.00000
  K2 K 0.08062 0.08062 0.00000 1.00000
  Ti1 Ti 0.21988 0.21988 0.00000 1.00000
  Ti2 Ti 0.78012 0.78012 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.67174 0.67174 0.00000 1.00000
  Pd3 Pd 0.32826 0.32826 0.00000 1.00000
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