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TlCu3(AgH4)2

Alexandria ALEX

Alex-ID: agm006705366 · Space group: Cm (#8)

Basic Information

Formula
TlCu3(AgH4)2
Alex-ID
agm006705366
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
168.11
ų
Cell a
5.0741
Å
Cell b
5.0772
Å
Cell c
8.2994
Å
α angle
62.59
°
β angle
62.65
°
γ angle
74.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu3(AgH4)2
H
8.00 · 57.1%
Tl
1.00 · 7.1%
Cu
3.00 · 21.4%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2230
eV/atom
Formation energy
0.1964
eV/atom
Corrected total energy
-43.7171
eV
Raw total energy
-43.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3826
eV
DOS at Fermi level
2.2634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_326_spg8

Decomposition

CuH4 Ag Cu TlH3

Computed at

2023-12-28 06:03:43

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: agm006705366).

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 agm006705366
data_agm006705366
_cell_length_a     5.07412
_cell_length_b     5.07724
_cell_length_c     8.29943
_cell_angle_alpha  62.59018
_cell_angle_beta   62.64995
_cell_angle_gamma  74.27602
_cell_volume       168.11211
_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
  H1 H 0.23912 0.23940 0.10651 1.00000
  H2 H 0.76575 0.76624 0.88661 1.00000
  H3 H 0.35746 0.34737 0.62764 1.00000
  H4 H 0.70426 0.28847 0.85918 1.00000
  H5 H 0.28781 0.70491 0.86004 1.00000
  H6 H 0.71226 0.29455 0.15497 1.00000
  H7 H 0.29434 0.71160 0.15598 1.00000
  H8 H 0.75983 0.75958 0.19067 1.00000
  Tl1 Tl 0.81556 0.81753 0.46253 1.00000
  Cu1 Cu 0.53046 0.97649 0.03941 1.00000
  Cu2 Cu 0.97590 0.53041 0.04006 1.00000
  Cu3 Cu 0.49930 0.49921 0.00602 1.00000
  Ag1 Ag 0.08299 0.08393 0.75852 1.00000
  Ag2 Ag 0.46755 0.47281 0.37383 1.00000
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