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Na2TbH8Pd

Alexandria ALEX

Alex-ID: agm007430076 · Space group: P2/m (#10)

Basic Information

Formula
Na2TbH8Pd
Alex-ID
agm007430076
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
127.70
ų
Cell a
4.2972
Å
Cell b
5.0602
Å
Cell c
6.1265
Å
α angle
73.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TbH8Pd
Na
2.00 · 16.7%
Tb
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
-0.2542
eV/atom
Corrected total energy
-41.4316
eV
Raw total energy
-41.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_199_spg2

Decomposition

Na2H6Pd TbH3 Na2H4Pd

Computed at

2024-08-14 08:57:57.322354

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: agm007430076).

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 agm007430076
data_agm007430076
_cell_length_a     4.29718
_cell_length_b     5.06020
_cell_length_c     6.12649
_cell_angle_alpha  73.44578
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.69631
_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
  Na1 Na 0.50000 0.88645 0.77865 1.00000
  Na2 Na 0.50000 0.11355 0.22135 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.22404 0.25175 1.00000
  H2 H 0.74488 0.35762 0.86035 1.00000
  H3 H 0.74488 0.64238 0.13965 1.00000
  H4 H 0.00000 0.77596 0.74825 1.00000
  H5 H 0.25512 0.64238 0.13965 1.00000
  H6 H 0.25512 0.35762 0.86035 1.00000
  H7 H 0.50000 0.28295 0.52595 1.00000
  H8 H 0.50000 0.71705 0.47405 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
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