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Nd2Ga8Si2Ni5

Alexandria ALEX

Alex-ID: agm009247490 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd2Ga8Si2Ni5
Alex-ID
agm009247490
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.40
ų
Cell a
16.9387
Å
Cell b
16.9387
Å
Cell c
4.1455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ga8Si2Ni5
Nd
2.00 · 11.8%
Ga
8.00 · 47.1%
Si
2.00 · 11.8%
Ni
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.4977
eV/atom
Corrected total energy
-82.0062
eV
Raw total energy
-82.0062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.3247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

NdGa4Ni Ga3Ni2 Nd(SiNi)2 Nd2Si5Ni3

Computed at

2025-01-21 23:14:10

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: agm009247490).

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 agm009247490
data_agm009247490
_cell_length_a     16.93870
_cell_length_b     16.93870
_cell_length_c     4.14550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.11672
_cell_volume       285.39621
_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 0.19770 0.80230 0.00000 1.00000
  Nd2 Nd 0.80230 0.19770 0.00000 1.00000
  Ga1 Ga 0.12367 0.87633 0.50000 1.00000
  Ga2 Ga 0.87633 0.12367 0.50000 1.00000
  Ga3 Ga 0.37596 0.62404 0.00000 1.00000
  Ga4 Ga 0.62404 0.37596 0.00000 1.00000
  Ga5 Ga 0.45849 0.54151 0.00000 1.00000
  Ga6 Ga 0.54151 0.45849 0.00000 1.00000
  Ga7 Ga 0.04169 0.95831 0.50000 1.00000
  Ga8 Ga 0.95831 0.04169 0.50000 1.00000
  Si1 Si 0.26980 0.73020 0.50000 1.00000
  Si2 Si 0.73020 0.26980 0.50000 1.00000
  Ni1 Ni 0.33663 0.66337 0.50000 1.00000
  Ni2 Ni 0.66337 0.33663 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.08275 0.91725 0.00000 1.00000
  Ni5 Ni 0.91725 0.08275 0.00000 1.00000
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