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Nd6In2Ge

Alexandria ALEX

Alex-ID: agm003500883 · Space group: P-62m (#189)

Basic Information

Formula
Nd6In2Ge
Alex-ID
agm003500883
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
276.22
ų
Cell a
4.0540
Å
Cell b
8.8667
Å
Cell c
8.8716
Å
α angle
119.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6In2Ge
Nd
6.00 · 66.7%
In
2.00 · 22.2%
Ge
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.4057
eV/atom
Corrected total energy
-42.4419
eV
Raw total energy
-42.4419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.1119
Total magnetisation
0.2998
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Nd2In Nd3In Nd4Ge3

Computed at

2022-02-24 17:11:12.278323

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: agm003500883).

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 agm003500883
data_agm003500883
_cell_length_a     4.05403
_cell_length_b     8.86673
_cell_length_c     8.87159
_cell_angle_alpha  119.98189
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.22464
_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 0.50000 0.60783 1.00000 1.00000
  Nd2 Nd 0.50000 0.39196 0.39200 1.00000
  Nd3 Nd 0.50000 0.99995 0.60800 1.00000
  Nd4 Nd 0.00000 0.25876 0.00000 1.00000
  Nd5 Nd 0.00000 0.74165 0.74173 1.00000
  Nd6 Nd 0.00000 0.99993 0.25827 1.00000
  In1 In 0.00000 0.33325 0.66662 1.00000
  In2 In 0.00000 0.66663 0.33338 1.00000
  Ge1 Ge 0.50000 0.00008 0.00000 1.00000
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