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TiAl2CuH8

Alexandria ALEX

Alex-ID: agm007168428 · Space group: C2/m (#12)

Basic Information

Formula
TiAl2CuH8
Alex-ID
agm007168428
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.93
ų
Cell a
3.2065
Å
Cell b
4.7349
Å
Cell c
8.0902
Å
α angle
69.11
°
β angle
89.63
°
γ angle
70.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl2CuH8
Ti
1.00 · 8.3%
Al
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.0439
eV/atom
Corrected total energy
-45.9909
eV
Raw total energy
-45.9909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_209_spg12

Decomposition

Al4Cu9 AlH9 AlH3 TiH2

Computed at

2024-01-28 09:43:29.508321

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: agm007168428).

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 agm007168428
data_agm007168428
_cell_length_a     3.20655
_cell_length_b     4.73485
_cell_length_c     8.09019
_cell_angle_alpha  69.10870
_cell_angle_beta   89.62677
_cell_angle_gamma  70.03624
_cell_volume       106.92601
_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 0.50000 1.00000
  Al1 Al 0.77492 0.44687 0.68265 1.00000
  Al2 Al 0.22508 0.55313 0.31735 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.60806 0.78669 0.47042 1.00000
  H2 H 0.97847 0.03680 0.72914 1.00000
  H3 H 0.39194 0.21331 0.52958 1.00000
  H4 H 0.19481 0.60525 0.70376 1.00000
  H5 H 0.80519 0.39475 0.29624 1.00000
  H6 H 0.19508 0.62076 0.08525 1.00000
  H7 H 0.80492 0.37924 0.91475 1.00000
  H8 H 0.02153 0.96320 0.27086 1.00000
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