Navigation

HEAS Data Platform · Materials Science Database

TlCu2H7Au

Alexandria ALEX

Alex-ID: agm006772087 · Space group: I-4m2 (#119)

Basic Information

Formula
TlCu2H7Au
Alex-ID
agm006772087
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
108.24
ų
Cell a
3.6709
Å
Cell b
3.6709
Å
Cell c
8.4400
Å
α angle
77.47
°
β angle
102.53
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu2H7Au
Tl
1.00 · 9.1%
Cu
2.00 · 18.2%
H
7.00 · 63.6%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2848
eV/atom
Formation energy
0.2480
eV/atom
Corrected total energy
-33.9137
eV
Raw total energy
-33.9137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_26_spg119

Decomposition

CuH4 Cu2Au5 TlH3 Cu

Computed at

2025-06-11 21:12:25

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: agm006772087).

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 agm006772087
data_agm006772087
_cell_length_a     3.67089
_cell_length_b     3.67089
_cell_length_c     8.43995
_cell_angle_alpha  77.46914
_cell_angle_beta   102.53086
_cell_angle_gamma  89.99186
_cell_volume       108.24496
_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 0.49857 0.49857 0.00000 1.00000
  Cu1 Cu 0.11425 0.88476 0.23016 1.00000
  Cu2 Cu 0.88476 0.11425 0.76984 1.00000
  H1 H 0.36132 0.13944 0.72101 1.00000
  H2 H 0.00021 0.00021 0.00000 1.00000
  H3 H 0.13944 0.36132 0.27899 1.00000
  H4 H 0.24276 0.75937 0.48315 1.00000
  H5 H 0.88649 0.61483 0.77343 1.00000
  H6 H 0.75937 0.24276 0.51685 1.00000
  H7 H 0.61483 0.88649 0.22657 1.00000
  Au1 Au 0.25115 0.25115 0.50000 1.00000
Get direct link