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Nd5Te4Pd

Alexandria ALEX

Alex-ID: agm006100613 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd5Te4Pd
Alex-ID
agm006100613
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
312.61
ų
Cell a
4.4495
Å
Cell b
4.4495
Å
Cell c
16.1005
Å
α angle
97.94
°
β angle
97.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Te4Pd
Nd
5.00 · 50.0%
Te
4.00 · 40.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-1.2522
eV/atom
Corrected total energy
-54.1435
eV
Raw total energy
-54.1435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2199
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

NdTe NdPd

Computed at

2023-10-17 19:30:37

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: agm006100613).

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 agm006100613
data_agm006100613
_cell_length_a     4.44946
_cell_length_b     4.44946
_cell_length_c     16.10054
_cell_angle_alpha  97.94239
_cell_angle_beta   97.94239
_cell_angle_gamma  90.00000
_cell_volume       312.60861
_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
  Nd1 Nd 0.08990 0.08990 0.17980 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.91010 0.91010 0.82020 1.00000
  Nd4 Nd 0.29394 0.29394 0.58787 1.00000
  Nd5 Nd 0.70606 0.70606 0.41213 1.00000
  Te1 Te 0.39706 0.39706 0.79411 1.00000
  Te2 Te 0.80722 0.80722 0.61443 1.00000
  Te3 Te 0.19278 0.19278 0.38557 1.00000
  Te4 Te 0.60294 0.60294 0.20589 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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