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TlCu4H7

Alexandria ALEX

Alex-ID: agm006532728 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
TlCu4H7
Alex-ID
agm006532728
Elements
3
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
235.65
ų
Cell a
3.4856
Å
Cell b
5.2243
Å
Cell c
12.9410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu4H7
Tl
2.00 · 8.3%
Cu
8.00 · 33.3%
H
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
0.1186
eV/atom
Corrected total energy
-80.5221
eV
Raw total energy
-80.5221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
1.6562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_142_spg31

Decomposition

CuH4 Cu TlH3

Computed at

2025-04-28 18:24:18

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: agm006532728).

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 agm006532728
data_agm006532728
_cell_length_a     3.48558
_cell_length_b     5.22431
_cell_length_c     12.94102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.65296
_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 0.50000 0.13528 0.00000 1.00000
  Tl2 Tl 0.00000 0.86472 0.50000 1.00000
  Cu1 Cu 0.50000 0.37610 0.37763 1.00000
  Cu2 Cu 0.00000 0.19272 0.74896 1.00000
  Cu3 Cu 0.50000 0.80728 0.75104 1.00000
  Cu4 Cu 0.00000 0.62390 0.12237 1.00000
  Cu5 Cu 0.00000 0.62390 0.87763 1.00000
  Cu6 Cu 0.50000 0.37610 0.62237 1.00000
  Cu7 Cu 0.00000 0.19272 0.25104 1.00000
  Cu8 Cu 0.50000 0.80728 0.24896 1.00000
  H1 H 0.00000 0.34082 0.63131 1.00000
  H2 H 0.50000 0.65918 0.86869 1.00000
  H3 H 0.50000 0.69224 0.36770 1.00000
  H4 H 0.00000 0.30776 0.13230 1.00000
  H5 H 0.00000 0.30776 0.86770 1.00000
  H6 H 0.50000 0.69224 0.63230 1.00000
  H7 H 0.50000 0.15258 0.27339 1.00000
  H8 H 0.00000 0.84742 0.22661 1.00000
  H9 H 0.00000 0.84742 0.77339 1.00000
  H10 H 0.50000 0.15258 0.72661 1.00000
  H11 H 0.50000 0.27550 0.50000 1.00000
  H12 H 0.00000 0.72450 0.00000 1.00000
  H13 H 0.00000 0.34082 0.36869 1.00000
  H14 H 0.50000 0.65918 0.13131 1.00000
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