Navigation

HEAS Data Platform · Materials Science Database

KTm(H3Pd)2

Alexandria ALEX

Alex-ID: agm090853313 · Space group: C2/c (#15)

Basic Information

Formula
KTm(H3Pd)2
Alex-ID
agm090853313
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
267.80
ų
Cell a
6.4482
Å
Cell b
6.4448
Å
Cell c
7.5946
Å
α angle
107.80
°
β angle
107.79
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTm(H3Pd)2
K
2.00 · 10.0%
Tm
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.3943
eV/atom
Corrected total energy
-78.6814
eV
Raw total energy
-78.6814
eV

Electronic Structure

Indirect band gap
0.0173
eV
Direct band gap
0.2153
eV
DOS at Fermi level
2.5112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_416_spg15

Decomposition

Tm3H2Pd9 K2H6Pd K(H3Pd)2 TmH3

Computed at

2025-05-27 19:00:33

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: agm090853313).

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 agm090853313
data_agm090853313
_cell_length_a     6.44815
_cell_length_b     6.44483
_cell_length_c     7.59464
_cell_angle_alpha  107.80399
_cell_angle_beta   107.78807
_cell_angle_gamma  103.05534
_cell_volume       267.79756
_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 0.12326 0.87655 0.24997 1.00000
  K2 K 0.87674 0.12345 0.75004 1.00000
  Tm1 Tm 0.48682 0.51335 0.75005 1.00000
  Tm2 Tm 0.51319 0.48665 0.24995 1.00000
  H1 H 0.44399 0.13569 0.65796 1.00000
  H2 H 0.55604 0.86433 0.34205 1.00000
  H3 H 0.86428 0.55645 0.84206 1.00000
  H4 H 0.13573 0.44357 0.15795 1.00000
  H5 H 0.66668 0.68607 0.58957 1.00000
  H6 H 0.33331 0.31391 0.41042 1.00000
  H7 H 0.31389 0.33320 0.91024 1.00000
  H8 H 0.68608 0.66679 0.08974 1.00000
  H9 H 0.42199 0.08075 0.09590 1.00000
  H10 H 0.57799 0.91924 0.90409 1.00000
  H11 H 0.91897 0.57752 0.40380 1.00000
  H12 H 0.08104 0.42247 0.59621 1.00000
  Pd1 Pd 0.42109 0.10906 0.87070 1.00000
  Pd2 Pd 0.57891 0.89095 0.12930 1.00000
  Pd3 Pd 0.89078 0.57896 0.62913 1.00000
  Pd4 Pd 0.10923 0.42104 0.37088 1.00000
Get direct link