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Ti3CuH3

Alexandria ALEX

Alex-ID: agm003547754 · Space group: R-3 (#148)

Basic Information

Formula
Ti3CuH3
Alex-ID
agm003547754
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
152.81
ų
Cell a
5.3107
Å
Cell b
5.3107
Å
Cell c
6.9673
Å
α angle
67.60
°
β angle
67.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3CuH3
Ti
6.00 · 42.9%
Cu
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
-0.1738
eV/atom
Corrected total energy
-77.5610
eV
Raw total energy
-77.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
13.2613
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Ti2Cu TiCu TiH2

Computed at

2022-03-24 17:38:17.885513

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: agm003547754).

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 agm003547754
data_agm003547754
_cell_length_a     5.31065
_cell_length_b     5.31065
_cell_length_c     6.96730
_cell_angle_alpha  67.59739
_cell_angle_beta   67.59739
_cell_angle_gamma  60.00000
_cell_volume       152.80918
_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 0.22167 0.58445 0.29021 1.00000
  Ti2 Ti 0.90367 0.22167 0.29021 1.00000
  Ti3 Ti 0.58445 0.90367 0.29021 1.00000
  Ti4 Ti 0.41555 0.09633 0.70979 1.00000
  Ti5 Ti 0.09633 0.77833 0.70979 1.00000
  Ti6 Ti 0.77833 0.41555 0.70979 1.00000
  Cu1 Cu 0.33336 0.33336 0.99992 1.00000
  Cu2 Cu 0.66664 0.66664 0.00008 1.00000
  H1 H 0.47793 0.78991 0.59880 1.00000
  H2 H 0.78991 0.13336 0.59880 1.00000
  H3 H 0.13336 0.47793 0.59880 1.00000
  H4 H 0.86664 0.52207 0.40120 1.00000
  H5 H 0.21009 0.86664 0.40120 1.00000
  H6 H 0.52207 0.21009 0.40120 1.00000
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