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Nd5Te5Pd

Alexandria ALEX

Alex-ID: agm003673587 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Te5Pd
Alex-ID
agm003673587
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.24
ų
Cell a
6.3493
Å
Cell b
7.7374
Å
Cell c
8.8695
Å
α angle
107.06
°
β angle
90.00
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Te5Pd
Nd
5.00 · 45.5%
Te
5.00 · 45.5%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-1.2635
eV/atom
Corrected total energy
-58.6616
eV
Raw total energy
-58.6615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
11.6488
Total magnetisation
0.4780
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Nd5Te6 Nd3Pd5 NdTe

Computed at

2022-04-09 15:42:58.953226

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: agm003673587).

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 agm003673587
data_agm003673587
_cell_length_a     6.34931
_cell_length_b     7.73740
_cell_length_c     8.86947
_cell_angle_alpha  107.06247
_cell_angle_beta   90.00000
_cell_angle_gamma  114.22368
_cell_volume       376.23662
_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 0.84439 0.68877 0.15811 1.00000
  Nd2 Nd 0.84142 0.68284 0.67631 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.15858 0.31716 0.32369 1.00000
  Nd5 Nd 0.15561 0.31123 0.84189 1.00000
  Te1 Te 0.67634 0.35269 0.33316 1.00000
  Te2 Te 0.66402 0.32804 0.82607 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33598 0.67196 0.17393 1.00000
  Te5 Te 0.32366 0.64731 0.66684 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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