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Nd3Cu7Ge4

Alexandria ALEX

Alex-ID: agm005693254 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Cu7Ge4
Alex-ID
agm005693254
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.22
ų
Cell a
4.2485
Å
Cell b
8.0941
Å
Cell c
8.0649
Å
α angle
68.89
°
β angle
74.73
°
γ angle
74.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Cu7Ge4
Nd
3.00 · 21.4%
Cu
7.00 · 50.0%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.3894
eV/atom
Corrected total energy
-67.3572
eV
Raw total energy
-67.3572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0621
eV
DOS at Fermi level
5.8653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Nd2(CuGe)3 NdCuGe Cu

Computed at

2023-06-29 16:24:19.458499

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: agm005693254).

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 agm005693254
data_agm005693254
_cell_length_a     4.24848
_cell_length_b     8.09412
_cell_length_c     8.06492
_cell_angle_alpha  68.88707
_cell_angle_beta   74.72853
_cell_angle_gamma  74.78496
_cell_volume       245.21734
_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 0.30378 0.20029 0.19214 1.00000
  Nd2 Nd 0.69622 0.79971 0.80786 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.33330 0.81501 0.51839 1.00000
  Cu2 Cu 0.49767 0.20214 0.80253 1.00000
  Cu3 Cu 0.86142 0.36859 0.90856 1.00000
  Cu4 Cu 0.66670 0.18499 0.48161 1.00000
  Cu5 Cu 0.13858 0.63141 0.09144 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  Cu7 Cu 0.50233 0.79786 0.19747 1.00000
  Ge1 Ge 0.65788 0.47177 0.21246 1.00000
  Ge2 Ge 0.34212 0.52823 0.78754 1.00000
  Ge3 Ge 0.87506 0.90979 0.34009 1.00000
  Ge4 Ge 0.12494 0.09021 0.65991 1.00000
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