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TiCuH4

Alexandria ALEX

Alex-ID: agm007361844 · Space group: P2_1/m (#11)

Basic Information

Formula
TiCuH4
Alex-ID
agm007361844
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
80.56
ų
Cell a
5.1925
Å
Cell b
3.0030
Å
Cell c
5.4143
Å
α angle
72.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCuH4
Ti
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.1505
eV/atom
Corrected total energy
-51.8342
eV
Raw total energy
-51.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_206_spg11

Decomposition

CuH4 Cu TiH2

Computed at

2024-02-09 13:34:16

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: agm007361844).

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 agm007361844
data_agm007361844
_cell_length_a     5.19247
_cell_length_b     3.00296
_cell_length_c     5.41435
_cell_angle_alpha  72.60314
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       80.56281
_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 0.25000 0.83182 0.84212 1.00000
  Ti2 Ti 0.75000 0.16818 0.15788 1.00000
  Cu1 Cu 0.25000 0.94420 0.31528 1.00000
  Cu2 Cu 0.75000 0.05580 0.68472 1.00000
  H1 H 0.01550 0.69017 0.14447 1.00000
  H2 H 0.51550 0.30983 0.85553 1.00000
  H3 H 0.48450 0.69017 0.14447 1.00000
  H4 H 0.98450 0.30983 0.85553 1.00000
  H5 H 0.75000 0.54080 0.37974 1.00000
  H6 H 0.25000 0.45920 0.62026 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.50000 0.00000 0.50000 1.00000
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