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Nd7In6Cu5Ge3

Alexandria ALEX

Alex-ID: agm017357519 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Nd7In6Cu5Ge3
Alex-ID
agm017357519
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
487.01
ų
Cell a
11.4653
Å
Cell b
11.4653
Å
Cell c
4.2780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7In6Cu5Ge3
Nd
7.00 · 33.3%
In
6.00 · 28.6%
Cu
5.00 · 23.8%
Ge
3.00 · 14.3%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.5021
eV/atom
Corrected total energy
-95.2204
eV
Raw total energy
-95.2204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
15.2474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6D7_1_spg174

Decomposition

NdInCu NdInCu5 NdCuGe Nd3In5

Computed at

2025-01-17 22:12:30

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: agm017357519).

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 agm017357519
data_agm017357519
_cell_length_a     11.46534
_cell_length_b     11.46534
_cell_length_c     4.27795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       487.01349
_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 0.66667 0.33333 0.50000 1.00000
  Nd2 Nd 0.04730 0.41237 0.50000 1.00000
  Nd3 Nd 0.36507 0.95270 0.50000 1.00000
  Nd4 Nd 0.58763 0.63493 0.50000 1.00000
  Nd5 Nd 0.28497 0.25453 0.50000 1.00000
  Nd6 Nd 0.96956 0.71503 0.50000 1.00000
  Nd7 Nd 0.74547 0.03044 0.50000 1.00000
  In1 In 0.18049 0.68320 0.00000 1.00000
  In2 In 0.50272 0.81951 0.00000 1.00000
  In3 In 0.31680 0.49728 0.00000 1.00000
  In4 In 0.14468 0.97291 0.00000 1.00000
  In5 In 0.82822 0.85532 0.00000 1.00000
  In6 In 0.02709 0.17178 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50235 0.41460 0.00000 1.00000
  Cu4 Cu 0.91225 0.49765 0.00000 1.00000
  Cu5 Cu 0.58540 0.08775 0.00000 1.00000
  Ge1 Ge 0.82486 0.25518 0.00000 1.00000
  Ge2 Ge 0.43032 0.17514 0.00000 1.00000
  Ge3 Ge 0.74482 0.56968 0.00000 1.00000
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