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Nd3(SmGa)4

Alexandria ALEX

Alex-ID: agm003378633 · Space group: Immm (#71)

Basic Information

Formula
Nd3(SmGa)4
Alex-ID
agm003378633
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
311.99
ų
Cell a
4.3975
Å
Cell b
8.1479
Å
Cell c
9.8616
Å
α angle
114.40
°
β angle
102.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SmGa)4
Nd
3.00 · 27.3%
Sm
4.00 · 36.4%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.3387
eV/atom
Corrected total energy
-49.0541
eV
Raw total energy
-49.0541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

NdSmGa2 Sm3Ga2 Nd

Computed at

2022-02-09 02:42:06.414281

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: agm003378633).

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 agm003378633
data_agm003378633
_cell_length_a     4.39749
_cell_length_b     8.14786
_cell_length_c     9.86160
_cell_angle_alpha  114.40038
_cell_angle_beta   102.88295
_cell_angle_gamma  90.00000
_cell_volume       311.98942
_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 0.10659 0.10659 0.21319 1.00000
  Nd2 Nd 0.89341 0.89341 0.78681 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.33378 0.13379 0.66756 1.00000
  Sm2 Sm 0.66622 0.46622 0.33244 1.00000
  Sm3 Sm 0.66622 0.86621 0.33244 1.00000
  Sm4 Sm 0.33378 0.53378 0.66756 1.00000
  Ga1 Ga 0.24059 0.74059 0.48118 1.00000
  Ga2 Ga 0.75941 0.25941 0.51882 1.00000
  Ga3 Ga 0.50000 0.81091 0.00000 1.00000
  Ga4 Ga 0.50000 0.18909 1.00000 1.00000
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