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Ti(CuH3)4

Alexandria ALEX

Alex-ID: agm006489786 · Space group: Im-3 (#204)

Basic Information

Formula
Ti(CuH3)4
Alex-ID
agm006489786
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
132.17
ų
Cell a
5.5579
Å
Cell b
5.5579
Å
Cell c
5.5579
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(CuH3)4
Ti
1.00 · 5.9%
Cu
4.00 · 23.5%
H
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
0.0398
eV/atom
Corrected total energy
-62.7341
eV
Raw total energy
-62.7341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

CuH4 Cu TiH2

Computed at

2024-01-28 20:40:46.474213

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: agm006489786).

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 agm006489786
data_agm006489786
_cell_length_a     5.55793
_cell_length_b     5.55793
_cell_length_c     5.55793
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       132.16547
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.26416 0.08825 0.82409 1.00000
  H2 H 0.44007 0.17591 0.26416 1.00000
  H3 H 0.17591 0.73584 0.91175 1.00000
  H4 H 0.08825 0.82409 0.26416 1.00000
  H5 H 0.82409 0.26416 0.08825 1.00000
  H6 H 0.55993 0.82409 0.73584 1.00000
  H7 H 0.17591 0.26416 0.44007 1.00000
  H8 H 0.82409 0.73584 0.55993 1.00000
  H9 H 0.91175 0.17591 0.73584 1.00000
  H10 H 0.73584 0.55993 0.82409 1.00000
  H11 H 0.26416 0.44007 0.17591 1.00000
  H12 H 0.73584 0.91175 0.17591 1.00000
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