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Nd3AlGe3

Alexandria ALEX

Alex-ID: agm044985076 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3AlGe3
Alex-ID
agm044985076
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
334.83
ų
Cell a
5.9120
Å
Cell b
5.9120
Å
Cell c
14.1639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3AlGe3
Nd
6.00 · 42.9%
Al
2.00 · 14.3%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.7607
eV/atom
Corrected total energy
-74.4786
eV
Raw total energy
-74.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
7.1736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_680_spg15

Decomposition

NdAlGe NdGe

Computed at

2025-02-06 20:46:46

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: agm044985076).

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 agm044985076
data_agm044985076
_cell_length_a     5.91203
_cell_length_b     5.91203
_cell_length_c     14.16386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.44162
_cell_volume       334.82753
_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 0.79861 0.20139 0.39964 1.00000
  Nd2 Nd 0.20139 0.79861 0.60036 1.00000
  Nd3 Nd 0.79861 0.20139 0.10036 1.00000
  Nd4 Nd 0.20139 0.79861 0.89964 1.00000
  Nd5 Nd 0.51221 0.48779 0.25000 1.00000
  Nd6 Nd 0.48779 0.51221 0.75000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.08601 0.91399 0.39933 1.00000
  Ge2 Ge 0.91399 0.08601 0.60067 1.00000
  Ge3 Ge 0.08601 0.91399 0.10067 1.00000
  Ge4 Ge 0.91399 0.08601 0.89933 1.00000
  Ge5 Ge 0.23479 0.76521 0.25000 1.00000
  Ge6 Ge 0.76521 0.23479 0.75000 1.00000
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