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TmCuH4

Alexandria ALEX

Alex-ID: agm006509976 · Space group: R-3m (#166)

Basic Information

Formula
TmCuH4
Alex-ID
agm006509976
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.05
ų
Cell a
6.1950
Å
Cell b
6.1950
Å
Cell c
6.1950
Å
α angle
57.40
°
β angle
57.40
°
γ angle
57.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCuH4
Tm
3.00 · 16.7%
Cu
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2366
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-69.1797
eV
Raw total energy
-69.1797
eV

Electronic Structure

Indirect band gap
0.0046
eV
Direct band gap
0.0046
eV
DOS at Fermi level
1.2414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4196_spg166

Decomposition

CuH4 TmH3 Cu

Computed at

2024-10-14 12:17:00.191498

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: agm006509976).

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 agm006509976
data_agm006509976
_cell_length_a     6.19496
_cell_length_b     6.19496
_cell_length_c     6.19496
_cell_angle_alpha  57.39871
_cell_angle_beta   57.39871
_cell_angle_gamma  57.39871
_cell_volume       158.04944
_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 0.39094 0.39094 0.39094 1.00000
  Tm2 Tm 0.60906 0.60906 0.60906 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.73747 0.15909 0.73747 1.00000
  H2 H 0.15865 0.55535 0.15865 1.00000
  H3 H 0.55535 0.15865 0.15865 1.00000
  H4 H 0.15909 0.73747 0.73747 1.00000
  H5 H 0.15865 0.15865 0.55535 1.00000
  H6 H 0.73747 0.73747 0.15909 1.00000
  H7 H 0.26253 0.84091 0.26253 1.00000
  H8 H 0.84135 0.44465 0.84135 1.00000
  H9 H 0.44465 0.84135 0.84135 1.00000
  H10 H 0.84091 0.26253 0.26253 1.00000
  H11 H 0.84135 0.84135 0.44465 1.00000
  H12 H 0.26253 0.26253 0.84091 1.00000
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