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Nd3(SmGa2)2

Alexandria ALEX

Alex-ID: agm005683263 · Space group: P2_1/c (#14)

Basic Information

Formula
Nd3(SmGa2)2
Alex-ID
agm005683263
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
491.13
ų
Cell a
7.5198
Å
Cell b
8.2346
Å
Cell c
8.2394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SmGa2)2
Nd
6.00 · 33.3%
Sm
4.00 · 22.2%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.5086
eV/atom
Corrected total energy
-80.9175
eV
Raw total energy
-80.9175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

NdSmGa2 Nd

Computed at

2023-06-27 01:41:33.119372

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: agm005683263).

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 agm005683263
data_agm005683263
_cell_length_a     7.51980
_cell_length_b     8.23458
_cell_length_c     8.23936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.71322
_cell_volume       491.13442
_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 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.75296 0.23519 0.82497 1.00000
  Nd4 Nd 0.74704 0.76481 0.32497 1.00000
  Nd5 Nd 0.24704 0.76481 0.17503 1.00000
  Nd6 Nd 0.25296 0.23519 0.67503 1.00000
  Sm1 Sm 0.57250 0.18619 0.31229 1.00000
  Sm2 Sm 0.92750 0.81381 0.81229 1.00000
  Sm3 Sm 0.42750 0.81381 0.68771 1.00000
  Sm4 Sm 0.07250 0.18619 0.18771 1.00000
  Ga1 Ga 0.86452 0.08009 0.52825 1.00000
  Ga2 Ga 0.63548 0.91991 0.02825 1.00000
  Ga3 Ga 0.13548 0.91991 0.47175 1.00000
  Ga4 Ga 0.36452 0.08009 0.97175 1.00000
  Ga5 Ga 0.88445 0.48337 0.12456 1.00000
  Ga6 Ga 0.61555 0.51663 0.62456 1.00000
  Ga7 Ga 0.11555 0.51663 0.87544 1.00000
  Ga8 Ga 0.38445 0.48337 0.37544 1.00000
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