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TcHPd

Alexandria ALEX

Alex-ID: agm003080098 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TcHPd
Alex-ID
agm003080098
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
131.43
ų
Cell a
5.2262
Å
Cell b
4.3733
Å
Cell c
5.7504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcHPd
H
4.00 · 33.3%
Tc
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3101
eV/atom
Formation energy
0.1782
eV/atom
Corrected total energy
-73.0561
eV
Raw total energy
-73.0561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
4.4367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

Tc2H Tc3Pd HPd

Computed at

2016-02-02 00:48:51

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: agm003080098).

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 agm003080098
data_agm003080098
_cell_length_a     5.22625
_cell_length_b     4.37327
_cell_length_c     5.75037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.42914
_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
  H1 H 0.76678 0.25000 0.36627 1.00000
  H2 H 0.73322 0.75000 0.86627 1.00000
  H3 H 0.23322 0.75000 0.63373 1.00000
  H4 H 0.26678 0.25000 0.13373 1.00000
  Tc1 Tc 0.06749 0.25000 0.87947 1.00000
  Tc2 Tc 0.43251 0.75000 0.37947 1.00000
  Tc3 Tc 0.93251 0.75000 0.12053 1.00000
  Tc4 Tc 0.56749 0.25000 0.62053 1.00000
  Pd1 Pd 0.10665 0.25000 0.40000 1.00000
  Pd2 Pd 0.39335 0.75000 0.90000 1.00000
  Pd3 Pd 0.89335 0.75000 0.60000 1.00000
  Pd4 Pd 0.60665 0.25000 0.10000 1.00000
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