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TiAl2CdH8

Alexandria ALEX

Alex-ID: agm007169459 · Space group: P-1 (#2)

Basic Information

Formula
TiAl2CdH8
Alex-ID
agm007169459
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.10
ų
Cell a
4.6143
Å
Cell b
5.0035
Å
Cell c
5.6671
Å
α angle
110.75
°
β angle
105.00
°
γ angle
108.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl2CdH8
Ti
1.00 · 8.3%
Al
2.00 · 16.7%
Cd
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2299
eV/atom
Formation energy
0.0044
eV/atom
Corrected total energy
-42.1750
eV
Raw total energy
-42.1750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
2.6753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_191_spg1

Decomposition

AlH3 TiH2 Cd

Computed at

2024-01-28 09:40:11.561909

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: agm007169459).

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 agm007169459
data_agm007169459
_cell_length_a     4.61434
_cell_length_b     5.00352
_cell_length_c     5.66712
_cell_angle_alpha  110.74720
_cell_angle_beta   105.00247
_cell_angle_gamma  108.75305
_cell_volume       105.09679
_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 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.70734 0.51655 0.25558 1.00000
  Al2 Al 0.29266 0.48345 0.74442 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75499 0.23926 0.34775 1.00000
  H2 H 0.05972 0.67528 0.21825 1.00000
  H3 H 0.24501 0.76074 0.65225 1.00000
  H4 H 0.29289 0.24874 0.44700 1.00000
  H5 H 0.70711 0.75126 0.55300 1.00000
  H6 H 0.50476 0.26427 0.87511 1.00000
  H7 H 0.49524 0.73573 0.12489 1.00000
  H8 H 0.94028 0.32472 0.78175 1.00000
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