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TmScH6

Alexandria ALEX

Alex-ID: agm079356936 · Space group: P-6 (#174)

Basic Information

Formula
TmScH6
Alex-ID
agm079356936
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
78.64
ų
Cell a
5.2307
Å
Cell b
3.3166
Å
Cell c
5.2284
Å
α angle
90.02
°
β angle
60.11
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmScH6
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.6293
eV/atom
Corrected total energy
-35.2760
eV
Raw total energy
-35.2760
eV

Electronic Structure

Indirect band gap
2.7833
eV
Direct band gap
3.2124
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

ScH3 TmH3

Computed at

2025-06-26 04:51:33

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: agm079356936).

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 agm079356936
data_agm079356936
_cell_length_a     5.23070
_cell_length_b     3.31661
_cell_length_c     5.22845
_cell_angle_alpha  90.01575
_cell_angle_beta   60.10609
_cell_angle_gamma  90.01483
_cell_volume       78.63600
_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
  Tm1 Tm 0.73927 0.53123 0.73956 1.00000
  Sc1 Sc 0.07325 0.03125 0.07284 1.00000
  H1 H 0.48255 0.03115 0.73571 1.00000
  H2 H 0.10790 0.53125 0.81530 1.00000
  H3 H 0.99952 0.03129 0.48311 1.00000
  H4 H 0.29579 0.53129 0.10842 1.00000
  H5 H 0.81550 0.53121 0.29527 1.00000
  H6 H 0.73621 0.03133 0.99979 1.00000
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