Navigation

HEAS Data Platform · Materials Science Database

Nd2(PtAu)5

Alexandria ALEX

Alex-ID: agm005656742 · Space group: Pmmm (#47)

Basic Information

Formula
Nd2(PtAu)5
Alex-ID
agm005656742
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
240.11
ų
Cell a
4.5569
Å
Cell b
5.5246
Å
Cell c
9.5378
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(PtAu)5
Nd
2.00 · 16.7%
Pt
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.5267
eV/atom
Corrected total energy
-62.6916
eV
Raw total energy
-62.6916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

NdPt4Au Nd14Au51 Au

Computed at

2023-06-19 03:38:35.095800

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: agm005656742).

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 agm005656742
data_agm005656742
_cell_length_a     4.55690
_cell_length_b     5.52462
_cell_length_c     9.53779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.11481
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.75006 0.25330 1.00000
  Pt3 Pt 0.50000 0.24994 0.74670 1.00000
  Pt4 Pt 0.50000 0.24994 0.25330 1.00000
  Pt5 Pt 0.50000 0.75006 0.74670 1.00000
  Au1 Au 0.00000 0.50000 0.33144 1.00000
  Au2 Au 0.00000 0.00000 0.82785 1.00000
  Au3 Au 0.00000 0.00000 0.17215 1.00000
  Au4 Au 0.00000 0.50000 0.66856 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
Get direct link