Navigation

HEAS Data Platform · Materials Science Database

Nd3AuS2

Alexandria ALEX

Alex-ID: agm005803972 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3AuS2
Alex-ID
agm005803972
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
324.25
ų
Cell a
4.3952
Å
Cell b
7.1532
Å
Cell c
10.8374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3AuS2
Nd
6.00 · 50.0%
Au
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3117
eV/atom
Formation energy
-1.5236
eV/atom
Corrected total energy
-69.9820
eV
Raw total energy
-67.3282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
9.2496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

NdAu NdS

Computed at

2023-08-25 03:16:32.839761

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: agm005803972).

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 agm005803972
data_agm005803972
_cell_length_a     4.39519
_cell_length_b     7.15321
_cell_length_c     10.83740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.89164
_cell_volume       324.24674
_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 0.63953 0.27905 0.05953 1.00000
  Nd2 Nd 0.10304 0.20609 0.75000 1.00000
  Nd3 Nd 0.63953 0.27905 0.44047 1.00000
  Nd4 Nd 0.89696 0.79391 0.25000 1.00000
  Nd5 Nd 0.36047 0.72095 0.94047 1.00000
  Nd6 Nd 0.36047 0.72095 0.55953 1.00000
  Au1 Au 0.24033 0.48067 0.25000 1.00000
  Au2 Au 0.75967 0.51933 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.50979 0.01958 0.25000 1.00000
  S4 S 0.49021 0.98042 0.75000 1.00000
Get direct link