Navigation

HEAS Data Platform · Materials Science Database

NdSc4Pt5

Alexandria ALEX

Alex-ID: agm006111942 · Space group: P4/mmm (#123)

Basic Information

Formula
NdSc4Pt5
Alex-ID
agm006111942
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
189.37
ų
Cell a
3.3406
Å
Cell b
3.3406
Å
Cell c
16.9692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSc4Pt5
Nd
1.00 · 10.0%
Sc
4.00 · 40.0%
Pt
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-1.1734
eV/atom
Corrected total energy
-72.2728
eV
Raw total energy
-72.2728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

ScPt NdPt

Computed at

2023-10-18 00:27:33

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: agm006111942).

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 agm006111942
data_agm006111942
_cell_length_a     3.34061
_cell_length_b     3.34061
_cell_length_c     16.96922
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.37105
_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 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.21265 1.00000
  Sc2 Sc 0.00000 0.00000 0.40507 1.00000
  Sc3 Sc 0.00000 0.00000 0.59493 1.00000
  Sc4 Sc 0.00000 0.00000 0.78735 1.00000
  Pt1 Pt 0.50000 0.50000 0.12620 1.00000
  Pt2 Pt 0.50000 0.50000 0.31243 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.68757 1.00000
  Pt5 Pt 0.50000 0.50000 0.87380 1.00000
Get direct link