RbTh(H3Pd)2

Alexandria ALEX

Alex-ID: agm007728890 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

RbTh(H3Pd)2

Alex-ID

agm007728890

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

289.11

Å³

Cell a

6.7686

Cell b

6.7686

Cell c

7.3739

α angle

71.49

β angle

71.49

γ angle

100.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbTh(H3Pd)2

2.00 · 10.0%

12.00 · 60.0%

4.00 · 20.0%

Energy & Stability

Energy above hull

0.1301

eV/atom

Formation energy

-0.3386

eV/atom

Corrected total energy

-83.1994

Raw total energy

-83.1994

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.8770

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

ThH4Pd3 Rb2H6Pd ThPd3 Th4H15

Computed at

2024-03-05 18:13:04.194841

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: agm007728890).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007728890
data_agm007728890
_cell_length_a     6.76861
_cell_length_b     6.76861
_cell_length_c     7.37393
_cell_angle_alpha  71.49200
_cell_angle_beta   71.49200
_cell_angle_gamma  100.10014
_cell_volume       289.11009
_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
  Rb1 Rb 0.84183 0.15817 0.75000 1.00000
  Rb2 Rb 0.15817 0.84183 0.25000 1.00000
  Th1 Th 0.40611 0.59389 0.75000 1.00000
  Th2 Th 0.59389 0.40611 0.25000 1.00000
  H1 H 0.42916 0.89873 0.84980 1.00000
  H2 H 0.10127 0.57084 0.65020 1.00000
  H3 H 0.57084 0.10127 0.15020 1.00000
  H4 H 0.89873 0.42916 0.34980 1.00000
  H5 H 0.12568 0.23322 0.99538 1.00000
  H6 H 0.76678 0.87432 0.50462 1.00000
  H7 H 0.87432 0.76678 0.00462 1.00000
  H8 H 0.23322 0.12568 0.49538 1.00000
  H9 H 0.46962 0.32038 0.61612 1.00000
  H10 H 0.67962 0.53038 0.88388 1.00000
  H11 H 0.53038 0.67962 0.38388 1.00000
  H12 H 0.32038 0.46962 0.11612 1.00000
  Pd1 Pd 0.03286 0.33738 0.17036 1.00000
  Pd2 Pd 0.66262 0.96714 0.32964 1.00000
  Pd3 Pd 0.96714 0.66262 0.82964 1.00000
  Pd4 Pd 0.33738 0.03286 0.67036 1.00000

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