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Nd6GeTe3Pb2

Alexandria ALEX

Alex-ID: agm004595415 · Space group: C2/m (#12)

Basic Information

Formula
Nd6GeTe3Pb2
Alex-ID
agm004595415
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.08
ų
Cell a
4.4832
Å
Cell b
9.0702
Å
Cell c
10.0936
Å
α angle
103.19
°
β angle
102.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6GeTe3Pb2
Nd
6.00 · 50.0%
Ge
1.00 · 8.3%
Te
3.00 · 25.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.0817
eV/atom
Corrected total energy
-63.0739
eV
Raw total energy
-63.0739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
3.1815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2TePb Nd3GeTe2 NdPb

Computed at

2022-06-27 11:52:55.870454

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: agm004595415).

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 agm004595415
data_agm004595415
_cell_length_a     4.48323
_cell_length_b     9.07016
_cell_length_c     10.09364
_cell_angle_alpha  103.18881
_cell_angle_beta   102.83133
_cell_angle_gamma  90.00000
_cell_volume       389.08312
_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 0.34173 0.91889 0.68345 1.00000
  Nd2 Nd 0.66683 0.58062 0.33367 1.00000
  Nd3 Nd 0.65827 0.08111 0.31655 1.00000
  Nd4 Nd 0.00037 0.22968 0.00074 1.00000
  Nd5 Nd 0.99963 0.77032 0.99926 1.00000
  Nd6 Nd 0.33317 0.41938 0.66633 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83161 0.16545 0.66322 1.00000
  Te3 Te 0.16839 0.83455 0.33678 1.00000
  Pb1 Pb 0.83357 0.66737 0.66713 1.00000
  Pb2 Pb 0.16643 0.33263 0.33287 1.00000
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