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TaCd(H2Rh)4

Alexandria ALEX

Alex-ID: agm006880331 · Space group: P1 (#1)

Basic Information

Formula
TaCd(H2Rh)4
Alex-ID
agm006880331
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.22
ų
Cell a
4.8304
Å
Cell b
5.1084
Å
Cell c
5.4909
Å
α angle
98.52
°
β angle
91.85
°
γ angle
95.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCd(H2Rh)4
Ta
1.00 · 7.1%
Cd
1.00 · 7.1%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-69.6720
eV
Raw total energy
-69.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_438_spg1

Decomposition

TaHRh3 CdH4 H2 H8Rh3

Computed at

2024-03-26 10:48:02.215762

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: agm006880331).

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 agm006880331
data_agm006880331
_cell_length_a     4.83038
_cell_length_b     5.10836
_cell_length_c     5.49091
_cell_angle_alpha  98.52365
_cell_angle_beta   91.85063
_cell_angle_gamma  95.51389
_cell_volume       133.22452
_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 0.45065 0.96593 0.76183 1.00000
  Cd1 Cd 0.20245 0.48272 0.01321 1.00000
  H1 H 0.03612 0.88251 0.70000 1.00000
  H2 H 0.32518 0.70148 0.44085 1.00000
  H3 H 0.73052 0.29435 0.74769 1.00000
  H4 H 0.17669 0.15647 0.27821 1.00000
  H5 H 0.83918 0.42948 0.44175 1.00000
  H6 H 0.80894 0.84676 0.28039 1.00000
  H7 H 0.63951 0.15701 0.08591 1.00000
  H8 H 0.71417 0.68661 0.81593 1.00000
  Rh1 Rh 0.94778 0.95781 0.00956 1.00000
  Rh2 Rh 0.51158 0.47038 0.58224 1.00000
  Rh3 Rh 0.98004 0.16066 0.55050 1.00000
  Rh4 Rh 0.47007 0.95420 0.27693 1.00000
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