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Nd2Al6Ag2Ge3

Alexandria ALEX

Alex-ID: agm009177151 · Space group: I4mm (#107)

Basic Information

Formula
Nd2Al6Ag2Ge3
Alex-ID
agm009177151
Elements
4
Sites
13
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
261.15
ų
Cell a
14.8094
Å
Cell b
14.8094
Å
Cell c
14.8094
Å
α angle
163.53
°
β angle
163.53
°
γ angle
23.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al6Ag2Ge3
Nd
2.00 · 15.4%
Al
6.00 · 46.2%
Ag
2.00 · 15.4%
Ge
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.2743
eV/atom
Corrected total energy
-55.1384
eV
Raw total energy
-55.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1428
eV
DOS at Fermi level
5.0904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D6_7_spg107

Decomposition

AlAg Al2Ag Nd(AlGe)2 NdAlGe

Computed at

2024-04-12 14:49:12

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: agm009177151).

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 agm009177151
data_agm009177151
_cell_length_a     14.80944
_cell_length_b     14.80944
_cell_length_c     14.80944
_cell_angle_alpha  163.52553
_cell_angle_beta   163.52553
_cell_angle_gamma  23.38012
_cell_volume       261.15374
_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 0.84421 0.84421 0.00000 1.00000
  Nd2 Nd 0.15091 0.15091 0.00000 1.00000
  Al1 Al 0.94551 0.44551 0.50000 1.00000
  Al2 Al 0.44551 0.94551 0.50000 1.00000
  Al3 Al 0.05142 0.55142 0.50000 1.00000
  Al4 Al 0.55142 0.05142 0.50000 1.00000
  Al5 Al 0.75227 0.25227 0.50000 1.00000
  Al6 Al 0.25227 0.75227 0.50000 1.00000
  Ag1 Ag 0.00027 0.00027 0.00000 1.00000
  Ag2 Ag 0.39422 0.39422 0.00000 1.00000
  Ge1 Ge 0.60598 0.60598 0.00000 1.00000
  Ge2 Ge 0.30616 0.30616 0.00000 1.00000
  Ge3 Ge 0.69984 0.69984 0.00000 1.00000
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