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TlCuH4

Alexandria ALEX

Alex-ID: agm007357904 · Space group: C2/m (#12)

Basic Information

Formula
TlCuH4
Alex-ID
agm007357904
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.64
ų
Cell a
6.9153
Å
Cell b
6.9153
Å
Cell c
5.7574
Å
α angle
56.02
°
β angle
56.02
°
γ angle
46.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuH4
Tl
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
0.0952
eV/atom
Corrected total energy
-37.8279
eV
Raw total energy
-37.8279
eV

Electronic Structure

Indirect band gap
0.2657
eV
Direct band gap
0.2657
eV
DOS at Fermi level
0.1398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_202_spg12

Decomposition

CuH4 Cu TlH3

Computed at

2024-08-07 21:08:00.163478

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: agm007357904).

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 agm007357904
data_agm007357904
_cell_length_a     6.91534
_cell_length_b     6.91534
_cell_length_c     5.75741
_cell_angle_alpha  56.02093
_cell_angle_beta   56.02093
_cell_angle_gamma  46.55464
_cell_volume       158.64342
_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 0.76890 0.76890 0.26965 1.00000
  Tl2 Tl 0.23110 0.23110 0.73035 1.00000
  Cu1 Cu 0.60725 0.60725 0.93698 1.00000
  Cu2 Cu 0.39275 0.39275 0.06302 1.00000
  H1 H 0.73679 0.73679 0.90939 1.00000
  H2 H 0.23342 0.74669 0.57693 1.00000
  H3 H 0.27619 0.72381 0.00000 1.00000
  H4 H 0.25331 0.76658 0.42307 1.00000
  H5 H 0.26321 0.26321 0.09061 1.00000
  H6 H 0.76658 0.25331 0.42307 1.00000
  H7 H 0.72381 0.27619 0.00000 1.00000
  H8 H 0.74669 0.23342 0.57693 1.00000
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