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TmReH5

Alexandria ALEX

Alex-ID: agm006643290 · Space group: C2/c (#15)

Basic Information

Formula
TmReH5
Alex-ID
agm006643290
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
129.00
ų
Cell a
5.6486
Å
Cell b
5.6486
Å
Cell c
5.7025
Å
α angle
63.54
°
β angle
63.54
°
γ angle
100.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmReH5
Tm
2.00 · 14.3%
Re
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.3274
eV/atom
Corrected total energy
-70.8198
eV
Raw total energy
-70.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4673
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC5_1587_spg15

Decomposition

Re8H TmReH8 TmH3

Computed at

2024-03-15 19:40:52.747140

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: agm006643290).

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 agm006643290
data_agm006643290
_cell_length_a     5.64864
_cell_length_b     5.64864
_cell_length_c     5.70250
_cell_angle_alpha  63.53730
_cell_angle_beta   63.53730
_cell_angle_gamma  100.08131
_cell_volume       129.00471
_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 0.62592 0.37408 0.75000 1.00000
  Tm2 Tm 0.37408 0.62592 0.25000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  H1 H 0.24283 0.38864 0.74052 1.00000
  H2 H 0.05379 0.68127 0.58544 1.00000
  H3 H 0.38864 0.24283 0.24052 1.00000
  H4 H 0.12671 0.87329 0.75000 1.00000
  H5 H 0.31873 0.94621 0.91456 1.00000
  H6 H 0.68127 0.05379 0.08544 1.00000
  H7 H 0.87329 0.12671 0.25000 1.00000
  H8 H 0.61136 0.75717 0.75948 1.00000
  H9 H 0.94621 0.31873 0.41456 1.00000
  H10 H 0.75717 0.61136 0.25948 1.00000
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