Navigation

HEAS Data Platform · Materials Science Database

NdYAu

Alexandria ALEX

Alex-ID: agm070476958 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
NdYAu
Alex-ID
agm070476958
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
345.78
ų
Cell a
3.8641
Å
Cell b
9.1304
Å
Cell c
9.8009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYAu
Nd
4.00 · 33.3%
Y
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.5533
eV/atom
Corrected total energy
-64.6903
eV
Raw total energy
-64.6903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
15.4624
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC_303_spg62

Decomposition

Y2Au Nd2Au

Computed at

2024-08-05 06:24:54.124444

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: agm070476958).

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 agm070476958
data_agm070476958
_cell_length_a     3.86406
_cell_length_b     9.13035
_cell_length_c     9.80087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.77679
_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 0.75000 0.01209 0.32457 1.00000
  Nd2 Nd 0.25000 0.48791 0.82457 1.00000
  Nd3 Nd 0.75000 0.51209 0.17543 1.00000
  Nd4 Nd 0.25000 0.98791 0.67543 1.00000
  Y1 Y 0.25000 0.34059 0.46281 1.00000
  Y2 Y 0.25000 0.84059 0.03719 1.00000
  Y3 Y 0.75000 0.65941 0.53719 1.00000
  Y4 Y 0.75000 0.15941 0.96281 1.00000
  Au1 Au 0.25000 0.23170 0.17353 1.00000
  Au2 Au 0.25000 0.73170 0.32647 1.00000
  Au3 Au 0.75000 0.26830 0.67353 1.00000
  Au4 Au 0.75000 0.76830 0.82647 1.00000
Get direct link