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NdSmGa4

Alexandria ALEX

Alex-ID: agm014223053 · Space group: Immm (#71)

Basic Information

Formula
NdSmGa4
Alex-ID
agm014223053
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.27
ų
Cell a
6.0227
Å
Cell b
6.0227
Å
Cell c
6.0227
Å
α angle
138.42
°
β angle
104.22
°
γ angle
90.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmGa4
Nd
1.00 · 16.7%
Sm
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.6849
eV/atom
Corrected total energy
-25.7224
eV
Raw total energy
-25.7224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
2.7486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_179_spg71

Decomposition

Nd2SmGa6 Nd(SmGa3)2

Computed at

2025-01-14 14:37:52

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: agm014223053).

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 agm014223053
data_agm014223053
_cell_length_a     6.02274
_cell_length_b     6.02274
_cell_length_c     6.02274
_cell_angle_alpha  138.41990
_cell_angle_beta   104.21898
_cell_angle_gamma  90.36342
_cell_volume       134.27132
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.91693 0.25026 0.66667 1.00000
  Ga2 Ga 0.58359 0.25026 0.33333 1.00000
  Ga3 Ga 0.08307 0.74974 0.33333 1.00000
  Ga4 Ga 0.41641 0.74974 0.66667 1.00000
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