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Ni(TePd)2

Alexandria ALEX

Alex-ID: agm002227239 · Space group: Ibam (#72)

Basic Information

Formula
Ni(TePd)2
Alex-ID
agm002227239
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
189.61
ų
Cell a
5.1769
Å
Cell b
6.3981
Å
Cell c
7.0441
Å
α angle
117.01
°
β angle
111.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(TePd)2
Ni
2.00 · 20.0%
Te
4.00 · 40.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3126
eV/atom
Corrected total energy
-48.0317
eV
Raw total energy
-48.0316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.0302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Ni3Te2 Te2Pd3

Computed at

2018-07-12 03:05:24

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: agm002227239).

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 agm002227239
data_agm002227239
_cell_length_a     5.17687
_cell_length_b     6.39813
_cell_length_c     7.04408
_cell_angle_alpha  117.01080
_cell_angle_beta   111.41453
_cell_angle_gamma  90.00145
_cell_volume       189.60771
_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 0.75000 0.00082 0.99999 1.00000
  Ni2 Ni 0.25000 0.99918 0.00001 1.00000
  Te1 Te 0.64662 0.92495 0.29207 1.00000
  Te2 Te 0.35338 0.07505 0.70793 1.00000
  Te3 Te 0.14663 0.36712 0.29208 1.00000
  Te4 Te 0.85337 0.63288 0.70792 1.00000
  Pd1 Pd 0.89409 0.26188 0.79032 1.00000
  Pd2 Pd 0.10591 0.73812 0.20968 1.00000
  Pd3 Pd 0.60592 0.47156 0.20968 1.00000
  Pd4 Pd 0.39408 0.52844 0.79032 1.00000
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