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HEAS Data Platform · Materials Science Database

NdSm3Ni4

Alexandria ALEX

Alex-ID: agm014276306 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
NdSm3Ni4
Alex-ID
agm014276306
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
170.94
ų
Cell a
3.7803
Å
Cell b
4.3280
Å
Cell c
10.4481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3Ni4
Nd
1.00 · 12.5%
Sm
3.00 · 37.5%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3532
eV/atom
Corrected total energy
-44.9045
eV
Raw total energy
-44.9045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
4.4621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_210_spg12

Decomposition

NdSm3Ni4

Computed at

2024-12-08 18:46:39

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: agm014276306).

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 agm014276306
data_agm014276306
_cell_length_a     3.78028
_cell_length_b     4.32799
_cell_length_c     10.44811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.94189
_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 0.36174 1.00000
  Sm1 Sm 0.00000 0.50000 0.86116 1.00000
  Sm2 Sm 0.00000 0.00000 0.13560 1.00000
  Sm3 Sm 0.50000 0.00000 0.63948 1.00000
  Ni1 Ni 0.50000 0.50000 0.07037 1.00000
  Ni2 Ni 0.00000 0.50000 0.57501 1.00000
  Ni3 Ni 0.00000 0.00000 0.42943 1.00000
  Ni4 Ni 0.50000 0.00000 0.92722 1.00000
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