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HEAS Data Platform · Materials Science Database

Ni2TePd

Alexandria ALEX

Alex-ID: agm002867847 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ni2TePd
Alex-ID
agm002867847
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
127.50
ų
Cell a
6.9747
Å
Cell b
6.9747
Å
Cell c
5.5850
Å
α angle
51.36
°
β angle
51.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2TePd
Ni
4.00 · 50.0%
Te
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3048
eV/atom
Formation energy
0.1079
eV/atom
Corrected total energy
-38.9410
eV
Raw total energy
-38.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ni3Te2 Te2Pd3 Ni

Computed at

2016-12-29 17:38:23

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: agm002867847).

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 agm002867847
data_agm002867847
_cell_length_a     6.97469
_cell_length_b     6.97469
_cell_length_c     5.58502
_cell_angle_alpha  51.36111
_cell_angle_beta   51.36111
_cell_angle_gamma  90.00000
_cell_volume       127.49918
_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
  Ni1 Ni 0.63792 0.12500 0.25000 1.00000
  Ni2 Ni 0.11208 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.36208 0.75000 1.00000
  Ni4 Ni 0.87500 0.88792 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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