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Nd3(Ga2Si)2

Alexandria ALEX

Alex-ID: agm005241557 · Space group: Imm2 (#44)

Basic Information

Formula
Nd3(Ga2Si)2
Alex-ID
agm005241557
Elements
3
Sites
18
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
390.95
ų
Cell a
4.1920
Å
Cell b
4.2801
Å
Cell c
21.9943
Å
α angle
84.42
°
β angle
84.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Ga2Si)2
Nd
6.00 · 33.3%
Ga
8.00 · 44.4%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7053
eV/atom
Corrected total energy
-87.2745
eV
Raw total energy
-87.2745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.0820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2738_spg44

Decomposition

Nd3(Ga2Si)2

Computed at

2024-10-08 22:14:03

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: agm005241557).

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 agm005241557
data_agm005241557
_cell_length_a     4.19203
_cell_length_b     4.28007
_cell_length_c     21.99434
_cell_angle_alpha  84.41633
_cell_angle_beta   84.53153
_cell_angle_gamma  90.00000
_cell_volume       390.94875
_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 0.95834 0.70834 0.08332 1.00000
  Nd2 Nd 0.29094 0.04094 0.41811 1.00000
  Nd3 Nd 0.62322 0.37322 0.75357 1.00000
  Nd4 Nd 0.37705 0.62705 0.24589 1.00000
  Nd5 Nd 0.70918 0.95918 0.58163 1.00000
  Nd6 Nd 0.04105 0.29105 0.91790 1.00000
  Ga1 Ga 0.82045 0.57045 0.35909 1.00000
  Ga2 Ga 0.15272 0.90272 0.69457 1.00000
  Ga3 Ga 0.43147 0.18147 0.13707 1.00000
  Ga4 Ga 0.76443 0.51443 0.47114 1.00000
  Ga5 Ga 0.09671 0.84671 0.80658 1.00000
  Ga6 Ga 0.84788 0.09788 0.30424 1.00000
  Ga7 Ga 0.18021 0.43021 0.63959 1.00000
  Ga8 Ga 0.51331 0.76331 0.97337 1.00000
  Si1 Si 0.90302 0.15302 0.19395 1.00000
  Si2 Si 0.23540 0.48540 0.52920 1.00000
  Si3 Si 0.56827 0.81827 0.86346 1.00000
  Si4 Si 0.48634 0.23634 0.02732 1.00000
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