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K2(TmH3)3

Alexandria ALEX

Alex-ID: agm006206259 · Space group: P1 (#1)

Basic Information

Formula
K2(TmH3)3
Alex-ID
agm006206259
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.18
ų
Cell a
5.9767
Å
Cell b
5.9398
Å
Cell c
7.1205
Å
α angle
89.38
°
β angle
68.23
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(TmH3)3
K
2.00 · 14.3%
Tm
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-0.4502
eV/atom
Corrected total energy
-51.0795
eV
Raw total energy
-51.0795
eV

Electronic Structure

Indirect band gap
0.2753
eV
Direct band gap
0.3679
eV
DOS at Fermi level
0.4613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_526_spg1

Decomposition

TmH3 TmH2 KH

Computed at

2024-02-02 01:34:47

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: agm006206259).

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 agm006206259
data_agm006206259
_cell_length_a     5.97668
_cell_length_b     5.93981
_cell_length_c     7.12050
_cell_angle_alpha  89.38149
_cell_angle_beta   68.22645
_cell_angle_gamma  119.98565
_cell_volume       197.18492
_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 0.66500 0.82536 0.58398 1.00000
  K2 K 0.41804 0.19513 0.39971 1.00000
  Tm1 Tm 0.22467 0.61328 0.15944 1.00000
  Tm2 Tm 0.14886 0.09974 0.95460 1.00000
  Tm3 Tm 0.85675 0.45976 0.83758 1.00000
  H1 H 0.94156 0.67821 0.08846 1.00000
  H2 H 0.56403 0.25470 0.69803 1.00000
  H3 H 0.44720 0.05849 0.03830 1.00000
  H4 H 0.10423 0.63646 0.48232 1.00000
  H5 H 0.99784 0.85806 0.76135 1.00000
  H6 H 0.08662 0.20450 0.25914 1.00000
  H7 H 0.14551 0.32700 0.71525 1.00000
  H8 H 0.92613 0.30140 0.06915 1.00000
  H9 H 0.47358 0.48790 0.95270 1.00000
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