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TaCdH6

Alexandria ALEX

Alex-ID: agm079279544 · Space group: Cm (#8)

Basic Information

Formula
TaCdH6
Alex-ID
agm079279544
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
70.46
ų
Cell a
3.1861
Å
Cell b
4.3870
Å
Cell c
5.5787
Å
α angle
71.40
°
β angle
73.38
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCdH6
Ta
1.00 · 12.5%
Cd
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-32.0112
eV
Raw total energy
-32.0112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1107_spg2

Decomposition

TaH2 CdH4

Computed at

2025-06-25 21:37:28

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: agm079279544).

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 agm079279544
data_agm079279544
_cell_length_a     3.18610
_cell_length_b     4.38702
_cell_length_c     5.57874
_cell_angle_alpha  71.39566
_cell_angle_beta   73.37699
_cell_angle_gamma  89.97411
_cell_volume       70.45847
_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
  Ta1 Ta 0.19474 0.39860 0.45406 1.00000
  Cd1 Cd 0.90539 0.93112 0.03340 1.00000
  H1 H 0.11411 0.96755 0.61568 1.00000
  H2 H 0.38144 0.63975 0.08147 1.00000
  H3 H 0.67431 0.16993 0.49518 1.00000
  H4 H 0.29588 0.14188 0.25204 1.00000
  H5 H 0.66903 0.63934 0.50511 1.00000
  H6 H 0.01512 0.36182 0.81306 1.00000
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