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Nd8Ge5Te

Alexandria ALEX

Alex-ID: agm006094530 · Space group: I-4 (#82)

Basic Information

Formula
Nd8Ge5Te
Alex-ID
agm006094530
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
392.11
ų
Cell a
7.9864
Å
Cell b
7.9864
Å
Cell c
7.9864
Å
α angle
109.22
°
β angle
109.98
°
γ angle
109.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ge5Te
Nd
8.00 · 57.1%
Ge
5.00 · 35.7%
Te
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.8843
eV/atom
Corrected total energy
-76.7879
eV
Raw total energy
-76.7879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
11.0747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Nd4Ge3 Nd3GeTe2 Nd

Computed at

2023-08-11 03:15:20.162944

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: agm006094530).

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 agm006094530
data_agm006094530
_cell_length_a     7.98642
_cell_length_b     7.98642
_cell_length_c     7.98642
_cell_angle_alpha  109.21735
_cell_angle_beta   109.98016
_cell_angle_gamma  109.21735
_cell_volume       392.11043
_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 0.11796 0.75636 0.01583 1.00000
  Nd2 Nd 0.98417 0.10213 0.74052 1.00000
  Nd3 Nd 0.74954 0.24678 0.37108 1.00000
  Nd4 Nd 0.62892 0.37846 0.87570 1.00000
  Nd5 Nd 0.49724 0.62154 0.25046 1.00000
  Nd6 Nd 0.63840 0.89787 0.88204 1.00000
  Nd7 Nd 0.25948 0.24364 0.36160 1.00000
  Nd8 Nd 0.12430 0.75322 0.50276 1.00000
  Ge1 Ge 0.00432 0.37740 0.12539 1.00000
  Ge2 Ge 0.87461 0.87893 0.25201 1.00000
  Ge3 Ge 0.74799 0.62260 0.62692 1.00000
  Ge4 Ge 0.50000 0.00000 0.50000 1.00000
  Ge5 Ge 0.37308 0.12107 0.99568 1.00000
  Te1 Te 0.25000 0.50000 0.75000 1.00000
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