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Nd4GeTe3

Alexandria ALEX

Alex-ID: agm047358134 · Space group: P2/c (#13)

Basic Information

Formula
Nd4GeTe3
Alex-ID
agm047358134
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
504.71
ų
Cell a
7.6687
Å
Cell b
8.9589
Å
Cell c
7.7905
Å
α angle
90.00
°
β angle
109.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4GeTe3
Nd
8.00 · 50.0%
Ge
2.00 · 12.5%
Te
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.3630
eV/atom
Corrected total energy
-88.0714
eV
Raw total energy
-88.0714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.4644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

Nd6GeTe5 Nd3GeTe2

Computed at

2025-01-20 20:09:47

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: agm047358134).

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 agm047358134
data_agm047358134
_cell_length_a     7.66871
_cell_length_b     8.95888
_cell_length_c     7.79055
_cell_angle_alpha  90.00000
_cell_angle_beta   109.44399
_cell_angle_gamma  90.00000
_cell_volume       504.70834
_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 0.51654 0.35425 0.26393 1.00000
  Nd2 Nd 0.99968 0.11348 0.27351 1.00000
  Nd3 Nd 0.01654 0.64575 0.26393 1.00000
  Nd4 Nd 0.49968 0.88652 0.27351 1.00000
  Nd5 Nd 0.50032 0.11348 0.72649 1.00000
  Nd6 Nd 0.98346 0.35425 0.73607 1.00000
  Nd7 Nd 0.00032 0.88652 0.72649 1.00000
  Nd8 Nd 0.48346 0.64575 0.73607 1.00000
  Ge1 Ge 0.75000 0.12326 0.50000 1.00000
  Ge2 Ge 0.25000 0.87674 0.50000 1.00000
  Te1 Te 0.75000 0.62153 0.50000 1.00000
  Te2 Te 0.25000 0.37847 0.50000 1.00000
  Te3 Te 0.75000 0.37885 0.00000 1.00000
  Te4 Te 0.75000 0.87616 0.00000 1.00000
  Te5 Te 0.25000 0.62115 0.00000 1.00000
  Te6 Te 0.25000 0.12384 0.00000 1.00000
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