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Tm3Cu6H

Alexandria ALEX

Alex-ID: agm008052154 · Space group: R3m (#160)

Basic Information

Formula
Tm3Cu6H
Alex-ID
agm008052154
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
164.95
ų
Cell a
7.0742
Å
Cell b
7.0742
Å
Cell c
7.0742
Å
α angle
45.64
°
β angle
45.64
°
γ angle
45.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Cu6H
Tm
3.00 · 30.0%
Cu
6.00 · 60.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3565
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-41.2018
eV
Raw total energy
-41.2018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1002
eV
DOS at Fermi level
5.6914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_417_spg146

Decomposition

Tm2Cu7 TmCu2 TmH2

Computed at

2024-07-09 22:23:11.525436

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: agm008052154).

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 agm008052154
data_agm008052154
_cell_length_a     7.07421
_cell_length_b     7.07421
_cell_length_c     7.07421
_cell_angle_alpha  45.64174
_cell_angle_beta   45.64174
_cell_angle_gamma  45.64174
_cell_volume       164.94688
_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 0.27423 0.27423 0.27423 1.00000
  Tm2 Tm 0.73927 0.73927 0.73927 1.00000
  Tm3 Tm 0.00925 0.00925 0.00925 1.00000
  Cu1 Cu 0.72224 0.24550 0.72224 1.00000
  Cu2 Cu 0.72224 0.72224 0.24550 1.00000
  Cu3 Cu 0.24550 0.72224 0.72224 1.00000
  Cu4 Cu 0.79070 0.29430 0.29430 1.00000
  Cu5 Cu 0.29430 0.29430 0.79070 1.00000
  Cu6 Cu 0.29430 0.79070 0.29430 1.00000
  H1 H 0.40481 0.40481 0.40481 1.00000
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