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Nd2AsAu

Alexandria ALEX

Alex-ID: agm005758079 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2AsAu
Alex-ID
agm005758079
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
219.80
ų
Cell a
4.3269
Å
Cell b
4.1591
Å
Cell c
12.3898
Å
α angle
99.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AsAu
Nd
4.00 · 50.0%
As
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.1172
eV/atom
Corrected total energy
-43.8805
eV
Raw total energy
-43.8805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
4.7827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

NdAs NdAu

Computed at

2023-07-11 19:12:39.107520

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: agm005758079).

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 agm005758079
data_agm005758079
_cell_length_a     4.32689
_cell_length_b     4.15907
_cell_length_c     12.38978
_cell_angle_alpha  99.66241
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.80171
_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 0.68930 0.37859 1.00000
  Nd2 Nd 0.25000 0.31070 0.62141 1.00000
  Nd3 Nd 0.75000 0.93050 0.86099 1.00000
  Nd4 Nd 0.25000 0.06950 0.13901 1.00000
  As1 As 0.25000 0.18888 0.37776 1.00000
  As2 As 0.75000 0.81112 0.62224 1.00000
  Au1 Au 0.25000 0.45763 0.91525 1.00000
  Au2 Au 0.75000 0.54237 0.08475 1.00000
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