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NdGeAu

Alexandria ALEX

Alex-ID: agm070205652 · Space group: I4_1md (#109)

Basic Information

Formula
NdGeAu
Alex-ID
agm070205652
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
141.54
ų
Cell a
8.3378
Å
Cell b
8.3378
Å
Cell c
8.3378
Å
α angle
150.35
°
β angle
150.35
°
γ angle
42.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGeAu
Nd
2.00 · 33.3%
Ge
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.7793
eV/atom
Corrected total energy
-30.0101
eV
Raw total energy
-30.0101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_619_spg9

Decomposition

NdGeAu

Computed at

2025-04-15 00:47:34

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: agm070205652).

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 agm070205652
data_agm070205652
_cell_length_a     8.33784
_cell_length_b     8.33784
_cell_length_c     8.33784
_cell_angle_alpha  150.34636
_cell_angle_beta   150.34636
_cell_angle_gamma  42.43322
_cell_volume       141.53791
_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 0.08079 0.08079 0.00000 1.00000
  Nd2 Nd 0.83079 0.33079 0.50000 1.00000
  Ge1 Ge 0.50142 0.50142 0.00000 1.00000
  Ge2 Ge 0.25142 0.75142 0.50000 1.00000
  Au1 Au 0.66502 0.66502 0.00000 1.00000
  Au2 Au 0.41502 0.91502 0.50000 1.00000
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