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TlCu7H12

Alexandria ALEX

Alex-ID: agm006609201 · Space group: R-3 (#148)

Basic Information

Formula
TlCu7H12
Alex-ID
agm006609201
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
186.46
ų
Cell a
5.7822
Å
Cell b
5.7822
Å
Cell c
5.7822
Å
α angle
98.37
°
β angle
98.37
°
γ angle
98.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu7H12
Tl
1.00 · 5.0%
Cu
7.00 · 35.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
0.2413
eV/atom
Corrected total energy
-65.5370
eV
Raw total energy
-65.5370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0977
eV
DOS at Fermi level
4.7817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

CuH4 Cu TlH3

Computed at

2024-08-13 22:19:56.859338

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: agm006609201).

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 agm006609201
data_agm006609201
_cell_length_a     5.78220
_cell_length_b     5.78220
_cell_length_c     5.78220
_cell_angle_alpha  98.37108
_cell_angle_beta   98.37108
_cell_angle_gamma  98.37108
_cell_volume       186.45703
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.84967 0.82923 0.51424 1.00000
  Cu2 Cu 0.17077 0.48576 0.15033 1.00000
  Cu3 Cu 0.48576 0.15033 0.17077 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  Cu5 Cu 0.51424 0.84967 0.82923 1.00000
  Cu6 Cu 0.82923 0.51424 0.84967 1.00000
  Cu7 Cu 0.15033 0.17077 0.48576 1.00000
  H1 H 0.85363 0.09076 0.41929 1.00000
  H2 H 0.90924 0.58071 0.14637 1.00000
  H3 H 0.46707 0.44664 0.18577 1.00000
  H4 H 0.55336 0.81423 0.53293 1.00000
  H5 H 0.58071 0.14637 0.90924 1.00000
  H6 H 0.81423 0.53293 0.55336 1.00000
  H7 H 0.18577 0.46707 0.44664 1.00000
  H8 H 0.41929 0.85363 0.09076 1.00000
  H9 H 0.44664 0.18577 0.46707 1.00000
  H10 H 0.53293 0.55336 0.81423 1.00000
  H11 H 0.09076 0.41929 0.85363 1.00000
  H12 H 0.14637 0.90924 0.58071 1.00000
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