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Nd2AuS

Alexandria ALEX

Alex-ID: agm005756756 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2AuS
Alex-ID
agm005756756
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.19
ų
Cell a
4.2763
Å
Cell b
4.0373
Å
Cell c
11.9982
Å
α angle
99.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AuS
Nd
4.00 · 50.0%
Au
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-1.5516
eV/atom
Corrected total energy
-46.3121
eV
Raw total energy
-44.9852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
5.0359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2882_spg63

Decomposition

NdAu NdS

Computed at

2023-07-13 15:17:26.988585

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: agm005756756).

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 agm005756756
data_agm005756756
_cell_length_a     4.27629
_cell_length_b     4.03731
_cell_length_c     11.99824
_cell_angle_alpha  99.68585
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.19320
_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 0.68911 0.37821 1.00000
  Nd2 Nd 0.25000 0.31089 0.62179 1.00000
  Nd3 Nd 0.75000 0.92836 0.85672 1.00000
  Nd4 Nd 0.25000 0.07164 0.14328 1.00000
  Au1 Au 0.25000 0.45589 0.91177 1.00000
  Au2 Au 0.75000 0.54411 0.08823 1.00000
  S1 S 0.25000 0.19132 0.38264 1.00000
  S2 S 0.75000 0.80868 0.61736 1.00000
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