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TmCu4H8Au

Alexandria ALEX

Alex-ID: agm006909093 · Space group: P1 (#1)

Basic Information

Formula
TmCu4H8Au
Alex-ID
agm006909093
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.82
ų
Cell a
5.1301
Å
Cell b
5.0469
Å
Cell c
6.8029
Å
α angle
60.99
°
β angle
67.61
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCu4H8Au
Tm
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%
Au
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.0529
eV/atom
Corrected total energy
-51.0464
eV
Raw total energy
-51.0464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2245
eV
DOS at Fermi level
1.5836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_141_spg160

Decomposition

TmH3 CuH4 TmAu4 Cu

Computed at

2025-05-27 07:45:46

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: agm006909093).

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 agm006909093
data_agm006909093
_cell_length_a     5.13010
_cell_length_b     5.04693
_cell_length_c     6.80294
_cell_angle_alpha  60.98654
_cell_angle_beta   67.60969
_cell_angle_gamma  59.71079
_cell_volume       130.82112
_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 0.64699 0.68644 0.01440 1.00000
  Cu1 Cu 0.34428 0.49656 0.80959 1.00000
  Cu2 Cu 0.03642 0.96262 0.45096 1.00000
  Cu3 Cu 0.55089 0.95879 0.44972 1.00000
  Cu4 Cu 0.08958 0.53035 0.30082 1.00000
  H1 H 0.72290 0.68341 0.30888 1.00000
  H2 H 0.29075 0.67657 0.32296 1.00000
  H3 H 0.75860 0.19871 0.28350 1.00000
  H4 H 0.74548 0.86052 0.63875 1.00000
  H5 H 0.13467 0.27347 0.92660 1.00000
  H6 H 0.65541 0.21193 0.92259 1.00000
  H7 H 0.19739 0.67307 0.01383 1.00000
  H8 H 0.27972 0.14795 0.29421 1.00000
  Au1 Au 0.04694 0.13961 0.76320 1.00000
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