Tl2(CuH3)3

Alexandria ALEX

Alex-ID: agm006355185 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Tl2(CuH3)3

Alex-ID

agm006355185

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

343.95

Å³

Cell a

4.2999

Cell b

4.2999

Cell c

19.9405

α angle

82.51

β angle

107.85

γ angle

100.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl2(CuH3)3

18.00 · 64.3%

4.00 · 14.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.3106

eV/atom

Formation energy

0.2723

eV/atom

Corrected total energy

-85.1168

Raw total energy

-85.1168

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0852

DOS at Fermi level

2.9783

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_489_spg15

Decomposition

CuH4 Cu TlH3

Computed at

2024-01-30 13:09:17

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: agm006355185).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006355185
data_agm006355185
_cell_length_a     4.29988
_cell_length_b     4.29988
_cell_length_c     19.94054
_cell_angle_alpha  82.51491
_cell_angle_beta   107.85243
_cell_angle_gamma  100.51112
_cell_volume       343.94923
_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 0.46663 0.91801 0.67730 1.00000
  H2 H 0.53337 0.08199 0.32270 1.00000
  H3 H 0.74071 0.78934 0.82270 1.00000
  H4 H 0.25929 0.21066 0.17730 1.00000
  H5 H 0.48686 0.73469 0.94587 1.00000
  H6 H 0.51314 0.26531 0.05413 1.00000
  H7 H 0.28883 0.54100 0.55413 1.00000
  H8 H 0.71117 0.45900 0.44587 1.00000
  H9 H 0.06993 0.31993 0.75000 1.00000
  H10 H 0.93007 0.68007 0.25000 1.00000
  H11 H 0.21869 0.18458 0.92556 1.00000
  H12 H 0.78131 0.81542 0.07444 1.00000
  H13 H 0.75902 0.29312 0.57444 1.00000
  H14 H 0.24098 0.70688 0.42556 1.00000
  H15 H 0.79000 0.86977 0.51694 1.00000
  H16 H 0.21000 0.13023 0.48306 1.00000
  H17 H 0.85284 0.27306 0.98306 1.00000
  H18 H 0.14716 0.72694 0.01694 1.00000
  Tl1 Tl 0.78507 0.29452 0.82106 1.00000
  Tl2 Tl 0.21493 0.70548 0.17894 1.00000
  Tl3 Tl 0.97346 0.96401 0.67894 1.00000
  Tl4 Tl 0.02654 0.03599 0.32106 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.99806 0.22467 0.53292 1.00000
  Cu4 Cu 0.00194 0.77533 0.46708 1.00000
  Cu5 Cu 0.19175 0.46514 0.96708 1.00000
  Cu6 Cu 0.80825 0.53486 0.03292 1.00000

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