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Nd4Si2Ge5

Alexandria ALEX

Alex-ID: agm005663069 · Space group: P2/m (#10)

Basic Information

Formula
Nd4Si2Ge5
Alex-ID
agm005663069
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
249.30
ų
Cell a
4.3331
Å
Cell b
7.0239
Å
Cell c
8.1942
Å
α angle
88.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Si2Ge5
Nd
4.00 · 36.4%
Si
2.00 · 18.2%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.7073
eV/atom
Corrected total energy
-60.8027
eV
Raw total energy
-60.8027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
3.4482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_870_spg10

Decomposition

Nd4Si7 Nd3Ge5 Si

Computed at

2023-06-22 14:04:07.753991

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: agm005663069).

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 agm005663069
data_agm005663069
_cell_length_a     4.33311
_cell_length_b     7.02387
_cell_length_c     8.19416
_cell_angle_alpha  88.46963
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.30175
_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 0.50000 0.24694 0.61550 1.00000
  Nd2 Nd 0.50000 0.76941 0.86897 1.00000
  Nd3 Nd 0.50000 0.75306 0.38450 1.00000
  Nd4 Nd 0.50000 0.23059 0.13103 1.00000
  Si1 Si 0.00000 0.91222 0.62559 1.00000
  Si2 Si 0.00000 0.08778 0.37441 1.00000
  Ge1 Ge 0.00000 0.44117 0.34502 1.00000
  Ge2 Ge 0.00000 0.87775 0.12520 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.00000 0.12225 0.87480 1.00000
  Ge5 Ge 0.00000 0.55883 0.65498 1.00000
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