Navigation

HEAS Data Platform · Materials Science Database

Nd3SmSc2

Alexandria ALEX

Alex-ID: agm034113335 · Space group: C2/m (#12)

Basic Information

Formula
Nd3SmSc2
Alex-ID
agm034113335
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.70
ų
Cell a
7.9258
Å
Cell b
7.9258
Å
Cell c
9.9705
Å
α angle
89.95
°
β angle
90.05
°
γ angle
143.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SmSc2
Nd
6.00 · 50.0%
Sm
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
0.0626
eV/atom
Corrected total energy
-62.6557
eV
Raw total energy
-62.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
20.3847
Total magnetisation
0.0071
μB

Additional Information

Prototype ID

AB2C3_6687_spg12

Decomposition

Nd3Sm5 Nd Sc

Computed at

2025-04-14 07:11:16

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: agm034113335).

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 agm034113335
data_agm034113335
_cell_length_a     7.92577
_cell_length_b     7.92577
_cell_length_c     9.97049
_cell_angle_alpha  89.95339
_cell_angle_beta   90.04661
_cell_angle_gamma  143.25524
_cell_volume       374.69970
_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 0.08154 0.91846 0.36564 1.00000
  Nd2 Nd 0.91846 0.08154 0.63436 1.00000
  Nd3 Nd 0.75049 0.24951 0.36747 1.00000
  Nd4 Nd 0.24951 0.75049 0.63253 1.00000
  Nd5 Nd 0.74977 0.25023 0.88282 1.00000
  Nd6 Nd 0.25023 0.74977 0.11718 1.00000
  Sm1 Sm 0.41819 0.58181 0.36523 1.00000
  Sm2 Sm 0.58181 0.41819 0.63477 1.00000
  Sc1 Sc 0.92237 0.07763 0.11381 1.00000
  Sc2 Sc 0.07763 0.92237 0.88619 1.00000
  Sc3 Sc 0.57737 0.42263 0.11341 1.00000
  Sc4 Sc 0.42263 0.57737 0.88659 1.00000
Get direct link