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Nd3Sc2Ge3

Alexandria ALEX

Alex-ID: agm005576563 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Nd3Sc2Ge3
Alex-ID
agm005576563
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
398.19
ų
Cell a
6.2346
Å
Cell b
8.5876
Å
Cell c
8.5876
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sc2Ge3
Nd
6.00 · 37.5%
Sc
4.00 · 25.0%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.7306
eV/atom
Corrected total energy
-93.3543
eV
Raw total energy
-93.3542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0109
Total magnetisation
0.0444
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

NdScGe Sc5Ge3 Nd4Ge3

Computed at

2023-06-06 05:11:28.692023

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: agm005576563).

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 agm005576563
data_agm005576563
_cell_length_a     6.23464
_cell_length_b     8.58763
_cell_length_c     8.58763
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.18876
_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 0.75000 0.25125 0.00000 1.00000
  Nd2 Nd 0.75000 0.74875 0.74875 1.00000
  Nd3 Nd 0.75000 1.00000 0.25125 1.00000
  Nd4 Nd 0.25000 0.74875 1.00000 1.00000
  Nd5 Nd 0.25000 0.25125 0.25125 1.00000
  Nd6 Nd 0.25000 0.00000 0.74875 1.00000
  Sc1 Sc 0.00000 0.33333 0.66667 1.00000
  Sc2 Sc 0.50000 0.66667 0.33333 1.00000
  Sc3 Sc 0.00000 0.66667 0.33333 1.00000
  Sc4 Sc 0.50000 0.33333 0.66667 1.00000
  Ge1 Ge 0.75000 0.60248 1.00000 1.00000
  Ge2 Ge 0.75000 0.39752 0.39752 1.00000
  Ge3 Ge 0.75000 0.00000 0.60248 1.00000
  Ge4 Ge 0.25000 0.39752 0.00000 1.00000
  Ge5 Ge 0.25000 0.60248 0.60248 1.00000
  Ge6 Ge 0.25000 1.00000 0.39752 1.00000
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