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Tm(CuH3)2

Alexandria ALEX

Alex-ID: agm006608166 · Space group: C2/m (#12)

Basic Information

Formula
Tm(CuH3)2
Alex-ID
agm006608166
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.35
ų
Cell a
4.6443
Å
Cell b
4.6443
Å
Cell c
6.0992
Å
α angle
61.74
°
β angle
61.74
°
γ angle
46.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(CuH3)2
Tm
1.00 · 11.1%
Cu
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-0.1365
eV/atom
Corrected total energy
-33.4587
eV
Raw total energy
-33.4587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_671_spg12

Decomposition

CuH4 TmH3 Cu

Computed at

2024-10-21 23:07:25.478280

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: agm006608166).

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 agm006608166
data_agm006608166
_cell_length_a     4.64426
_cell_length_b     4.64426
_cell_length_c     6.09921
_cell_angle_alpha  61.73939
_cell_angle_beta   61.73939
_cell_angle_gamma  46.95926
_cell_volume       82.34739
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.81614 0.81614 0.09231 1.00000
  Cu2 Cu 0.18386 0.18386 0.90769 1.00000
  H1 H 0.27118 0.27118 0.11556 1.00000
  H2 H 0.72882 0.72882 0.88444 1.00000
  H3 H 0.02484 0.02484 0.82001 1.00000
  H4 H 0.65791 0.65791 0.40734 1.00000
  H5 H 0.97516 0.97516 0.17999 1.00000
  H6 H 0.34209 0.34209 0.59266 1.00000
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