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NiTePd5

Alexandria ALEX

Alex-ID: agm002227240 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NiTePd5
Alex-ID
agm002227240
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
117.66
ų
Cell a
3.9635
Å
Cell b
3.9635
Å
Cell c
7.4897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiTePd5
Ni
1.00 · 14.3%
Te
1.00 · 14.3%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.1001
eV/atom
Corrected total energy
-35.5907
eV
Raw total energy
-35.5907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7651
Total magnetisation
1.0428
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

Te3Pd13 TePd8 Ni

Computed at

2018-06-30 12:16:44

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: agm002227240).

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 agm002227240
data_agm002227240
_cell_length_a     3.96351
_cell_length_b     3.96351
_cell_length_c     7.48969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.65879
_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 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.25520 1.00000
  Pd2 Pd 0.00000 0.50000 0.74480 1.00000
  Pd3 Pd 0.50000 0.00000 0.25520 1.00000
  Pd4 Pd 0.50000 0.00000 0.74480 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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