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Nd3(SiGe)2

Alexandria ALEX

Alex-ID: agm003312136 · Space group: Immm (#71)

Basic Information

Formula
Nd3(SiGe)2
Alex-ID
agm003312136
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.83
ų
Cell a
4.0487
Å
Cell b
4.4282
Å
Cell c
9.5647
Å
α angle
103.38
°
β angle
102.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SiGe)2
Nd
3.00 · 42.9%
Si
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.7545
eV/atom
Corrected total energy
-39.6792
eV
Raw total energy
-39.6792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Nd10Si17 Nd3Ge5 NdGe

Computed at

2022-02-03 22:50:02.976830

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: agm003312136).

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 agm003312136
data_agm003312136
_cell_length_a     4.04867
_cell_length_b     4.42823
_cell_length_c     9.56468
_cell_angle_alpha  103.38473
_cell_angle_beta   102.21889
_cell_angle_gamma  90.00000
_cell_volume       162.82636
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.68039 0.18039 0.36077 1.00000
  Nd3 Nd 0.31961 0.81961 0.63923 1.00000
  Si1 Si 0.56432 0.56432 0.12864 1.00000
  Si2 Si 0.43568 0.43568 0.87136 1.00000
  Ge1 Ge 0.14933 0.64933 0.29866 1.00000
  Ge2 Ge 0.85067 0.35067 0.70134 1.00000
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