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Nd5Si2Ge5

Alexandria ALEX

Alex-ID: agm005659660 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Si2Ge5
Alex-ID
agm005659660
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.09
ų
Cell a
4.1708
Å
Cell b
7.8074
Å
Cell c
9.3220
Å
α angle
85.83
°
β angle
77.07
°
γ angle
74.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Si2Ge5
Nd
5.00 · 41.7%
Si
2.00 · 16.7%
Ge
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.7170
eV/atom
Corrected total energy
-66.3986
eV
Raw total energy
-66.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Nd10Si17 Nd3Ge5 NdGe

Computed at

2023-06-19 07:04:13.234106

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: agm005659660).

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 agm005659660
data_agm005659660
_cell_length_a     4.17083
_cell_length_b     7.80743
_cell_length_c     9.32195
_cell_angle_alpha  85.83072
_cell_angle_beta   77.07296
_cell_angle_gamma  74.50784
_cell_volume       285.08526
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.68474 0.70302 0.92750 1.00000
  Nd3 Nd 0.36946 0.92624 0.33484 1.00000
  Nd4 Nd 0.63054 0.07376 0.66516 1.00000
  Nd5 Nd 0.31526 0.29698 0.07250 1.00000
  Si1 Si 0.38100 0.47633 0.76167 1.00000
  Si2 Si 0.61900 0.52367 0.23833 1.00000
  Ge1 Ge 0.71140 0.22691 0.35029 1.00000
  Ge2 Ge 0.94281 0.30097 0.81342 1.00000
  Ge3 Ge 0.05719 0.69903 0.18658 1.00000
  Ge4 Ge 0.28860 0.77309 0.64971 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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