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KTm(AlH3)2

Alexandria ALEX

Alex-ID: agm007707073 · Space group: C2/c (#15)

Basic Information

Formula
KTm(AlH3)2
Alex-ID
agm007707073
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.05
ų
Cell a
6.6041
Å
Cell b
6.6041
Å
Cell c
5.6600
Å
α angle
86.51
°
β angle
86.51
°
γ angle
98.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTm(AlH3)2
K
2.00 · 10.0%
Tm
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
-0.2092
eV/atom
Corrected total energy
-69.1896
eV
Raw total energy
-69.1896
eV

Electronic Structure

Indirect band gap
0.1369
eV
Direct band gap
0.4425
eV
DOS at Fermi level
0.5296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

TmH3 K3Al2H9 Al

Computed at

2024-02-08 05:42:01

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: agm007707073).

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 agm007707073
data_agm007707073
_cell_length_a     6.60409
_cell_length_b     6.60409
_cell_length_c     5.66002
_cell_angle_alpha  86.50597
_cell_angle_beta   86.50597
_cell_angle_gamma  98.53925
_cell_volume       243.05287
_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 0.59094 0.40906 0.25000 1.00000
  K2 K 0.40906 0.59094 0.75000 1.00000
  Tm1 Tm 0.16405 0.83595 0.25000 1.00000
  Tm2 Tm 0.83595 0.16405 0.75000 1.00000
  Al1 Al 0.94032 0.72794 0.80432 1.00000
  Al2 Al 0.27206 0.05968 0.69568 1.00000
  Al3 Al 0.05968 0.27206 0.19568 1.00000
  Al4 Al 0.72794 0.94032 0.30432 1.00000
  H1 H 0.64583 0.07848 0.07235 1.00000
  H2 H 0.92152 0.35417 0.42765 1.00000
  H3 H 0.35417 0.92152 0.92765 1.00000
  H4 H 0.07848 0.64583 0.57235 1.00000
  H5 H 0.84574 0.73087 0.22963 1.00000
  H6 H 0.26913 0.15426 0.27037 1.00000
  H7 H 0.15426 0.26913 0.77037 1.00000
  H8 H 0.73087 0.84574 0.72963 1.00000
  H9 H 0.48891 0.77598 0.32315 1.00000
  H10 H 0.22402 0.51109 0.17685 1.00000
  H11 H 0.51109 0.22402 0.67685 1.00000
  H12 H 0.77598 0.48891 0.82315 1.00000
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