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TaCd(H4Pt)2

Alexandria ALEX

Alex-ID: agm007447244 · Space group: C2/m (#12)

Basic Information

Formula
TaCd(H4Pt)2
Alex-ID
agm007447244
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.50
ų
Cell a
3.2418
Å
Cell b
4.9743
Å
Cell c
9.1858
Å
α angle
118.80
°
β angle
89.93
°
γ angle
109.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCd(H4Pt)2
Ta
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.0194
eV/atom
Corrected total energy
-51.1032
eV
Raw total energy
-51.1032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_40_spg2

Decomposition

CdH4 H2 TaPt2

Computed at

2025-05-27 07:04:20

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: agm007447244).

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 agm007447244
data_agm007447244
_cell_length_a     3.24182
_cell_length_b     4.97430
_cell_length_c     9.18582
_cell_angle_alpha  118.80075
_cell_angle_beta   89.92931
_cell_angle_gamma  109.05363
_cell_volume       120.49661
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.37680 0.75365 0.94788 1.00000
  H2 H 0.76970 0.53888 0.80771 1.00000
  H3 H 0.11149 0.22521 0.86091 1.00000
  H4 H 0.62320 0.24635 0.05212 1.00000
  H5 H 0.88851 0.77479 0.13909 1.00000
  H6 H 0.23030 0.46112 0.19229 1.00000
  H7 H 0.62928 0.25405 0.30295 1.00000
  H8 H 0.37072 0.74595 0.69705 1.00000
  Pt1 Pt 0.56755 0.13724 0.77290 1.00000
  Pt2 Pt 0.43245 0.86276 0.22710 1.00000
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