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TcNi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007303616 · Space group: P1 (#1)

Basic Information

Formula
TcNi(H3Pd)2
Alex-ID
agm007303616
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
79.95
ų
Cell a
4.7635
Å
Cell b
4.6159
Å
Cell c
4.6622
Å
α angle
118.00
°
β angle
79.61
°
γ angle
117.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNi(H3Pd)2
Tc
1.00 · 10.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
0.0669
eV/atom
Corrected total energy
-45.3054
eV
Raw total energy
-45.3054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

H4Pd Tc4H3 NiH HPd

Computed at

2024-03-26 06:32:41.056806

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: agm007303616).

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 agm007303616
data_agm007303616
_cell_length_a     4.76347
_cell_length_b     4.61594
_cell_length_c     4.66218
_cell_angle_alpha  118.00154
_cell_angle_beta   79.60993
_cell_angle_gamma  117.81596
_cell_volume       79.95406
_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
  Tc1 Tc 0.09362 0.06299 0.05030 1.00000
  Ni1 Ni 0.38537 0.88350 0.38912 1.00000
  H1 H 0.16125 0.50432 0.08207 1.00000
  H2 H 0.78599 0.01610 0.81885 1.00000
  H3 H 0.80045 0.59114 0.84091 1.00000
  H4 H 0.16250 0.74786 0.66674 1.00000
  H5 H 0.17003 0.10898 0.43882 1.00000
  H6 H 0.78508 0.08033 0.32266 1.00000
  Pd1 Pd 0.72153 0.41938 0.14074 1.00000
  Pd2 Pd 0.43316 0.58042 0.74378 1.00000
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