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TiCdH6

Alexandria ALEX

Alex-ID: agm076094446 · Space group: Cm (#8)

Basic Information

Formula
TiCdH6
Alex-ID
agm076094446
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.47
ų
Cell a
2.9543
Å
Cell b
5.6833
Å
Cell c
5.1696
Å
α angle
60.00
°
β angle
89.78
°
γ angle
74.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCdH6
Ti
1.00 · 12.5%
Cd
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
-0.0740
eV/atom
Corrected total energy
-28.8486
eV
Raw total energy
-28.8486
eV

Electronic Structure

Indirect band gap
2.2005
eV
Direct band gap
2.6425
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_13_spg8

Decomposition

CdH4 TiH2

Computed at

2025-06-26 05:54:28

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: agm076094446).

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 agm076094446
data_agm076094446
_cell_length_a     2.95429
_cell_length_b     5.68325
_cell_length_c     5.16961
_cell_angle_alpha  59.99567
_cell_angle_beta   89.78491
_cell_angle_gamma  74.32655
_cell_volume       71.46723
_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 0.42235 0.50013 0.48557 1.00000
  Cd1 Cd 0.77857 0.77473 0.84581 1.00000
  H1 H 0.60613 0.15091 0.52816 1.00000
  H2 H 0.25963 0.81696 0.11303 1.00000
  H3 H 0.79549 0.74433 0.42478 1.00000
  H4 H 0.01911 0.31119 0.73030 1.00000
  H5 H 0.41079 0.52001 0.82501 1.00000
  H6 H 0.95793 0.43175 0.29735 1.00000
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