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PmTa(H4Pd)2

Alexandria ALEX

Alex-ID: agm007409836 · Space group: R-3m (#166)

Basic Information

Formula
PmTa(H4Pd)2
Alex-ID
agm007409836
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.92
ų
Cell a
6.3131
Å
Cell b
6.3131
Å
Cell c
6.3131
Å
α angle
43.68
°
β angle
43.68
°
γ angle
43.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTa(H4Pd)2
Pm
1.00 · 8.3%
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2053
eV/atom
Formation energy
-0.1634
eV/atom
Corrected total energy
-54.8678
eV
Raw total energy
-54.8678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
1.7533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

H4Pd PmH4Pd TaH5 TaPd3

Computed at

2024-10-14 16:50:42.565244

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: agm007409836).

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 agm007409836
data_agm007409836
_cell_length_a     6.31306
_cell_length_b     6.31306
_cell_length_c     6.31306
_cell_angle_alpha  43.67842
_cell_angle_beta   43.67842
_cell_angle_gamma  43.67842
_cell_volume       108.92107
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  H1 H 0.12614 0.12614 0.12614 1.00000
  H2 H 0.86737 0.46353 0.46353 1.00000
  H3 H 0.87386 0.87386 0.87386 1.00000
  H4 H 0.46353 0.46353 0.86737 1.00000
  H5 H 0.53647 0.53647 0.13263 1.00000
  H6 H 0.46353 0.86737 0.46353 1.00000
  H7 H 0.53647 0.13263 0.53647 1.00000
  H8 H 0.13263 0.53647 0.53647 1.00000
  Pd1 Pd 0.22016 0.22016 0.22016 1.00000
  Pd2 Pd 0.77984 0.77984 0.77984 1.00000
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