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Tm6H5

Alexandria ALEX

Alex-ID: agm006245477 · Space group: C2/m (#12)

Basic Information

Formula
Tm6H5
Alex-ID
agm006245477
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.85
ų
Cell a
5.9552
Å
Cell b
5.9552
Å
Cell c
5.9391
Å
α angle
80.52
°
β angle
80.52
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6H5
Tm
6.00 · 54.5%
H
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
-0.3643
eV/atom
Corrected total energy
-47.0349
eV
Raw total energy
-47.0349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_565_spg12

Decomposition

TmH2 Tm

Computed at

2024-02-21 13:44:08

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: agm006245477).

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 agm006245477
data_agm006245477
_cell_length_a     5.95523
_cell_length_b     5.95523
_cell_length_c     5.93912
_cell_angle_alpha  80.52482
_cell_angle_beta   80.52482
_cell_angle_gamma  120.19049
_cell_volume       171.84847
_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 0.25050 0.25050 0.25422 1.00000
  Tm2 Tm 0.74950 0.74950 0.74578 1.00000
  Tm3 Tm 0.91636 0.58198 0.25116 1.00000
  Tm4 Tm 0.41802 0.08364 0.74884 1.00000
  Tm5 Tm 0.08364 0.41802 0.74884 1.00000
  Tm6 Tm 0.58198 0.91636 0.25116 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.33207 0.66793 0.00000 1.00000
  H3 H 0.66793 0.33207 0.00000 1.00000
  H4 H 0.16254 0.83746 0.50000 1.00000
  H5 H 0.83746 0.16254 0.50000 1.00000
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