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Ni2Te4Pd

Alexandria ALEX

Alex-ID: agm096748901 · Space group: P2/m (#10)

Basic Information

Formula
Ni2Te4Pd
Alex-ID
agm096748901
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
154.99
ų
Cell a
4.0295
Å
Cell b
5.5945
Å
Cell c
6.8758
Å
α angle
89.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Te4Pd
Ni
2.00 · 28.6%
Te
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.2490
eV/atom
Corrected total energy
-31.0704
eV
Raw total energy
-31.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
3.5741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Ni3Te4 Te2Pd Te2Pd3

Computed at

2025-04-11 09:45:59

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: agm096748901).

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 agm096748901
data_agm096748901
_cell_length_a     4.02953
_cell_length_b     5.59455
_cell_length_c     6.87583
_cell_angle_alpha  89.18716
_cell_angle_beta   89.99976
_cell_angle_gamma  89.99970
_cell_volume       154.98898
_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 0.99999 0.99998 0.99999 1.00000
  Ni2 Ni 0.49997 0.99999 0.50000 1.00000
  Te1 Te 0.50002 0.22772 0.16893 1.00000
  Te2 Te 0.99998 0.22998 0.65752 1.00000
  Te3 Te 0.99998 0.77002 0.34249 1.00000
  Te4 Te 0.50001 0.77230 0.83108 1.00000
  Pd1 Pd 0.00004 0.50001 0.99999 1.00000
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