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AcNdAu4

Alexandria ALEX

Alex-ID: agm003742015 · Space group: P6/mmm (#191)

Basic Information

Formula
AcNdAu4
Alex-ID
agm003742015
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
150.81
ų
Cell a
4.8176
Å
Cell b
4.8163
Å
Cell c
8.9295
Å
α angle
74.38
°
β angle
74.33
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdAu4
Ac
1.00 · 16.7%
Nd
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.7962
eV/atom
Corrected total energy
-26.7676
eV
Raw total energy
-26.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
5.2419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

AcNdAu4

Computed at

2022-04-18 17:52:26.060261

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: agm003742015).

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 agm003742015
data_agm003742015
_cell_length_a     4.81765
_cell_length_b     4.81629
_cell_length_c     8.92952
_cell_angle_alpha  74.38289
_cell_angle_beta   74.32576
_cell_angle_gamma  120.11492
_cell_volume       150.81268
_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
  Ac1 Ac 0.50124 0.49729 0.99814 1.00000
  Nd1 Nd 0.00132 0.99730 0.49813 1.00000
  Au1 Au 0.56469 0.89344 0.26851 1.00000
  Au2 Au 0.43797 0.10117 0.72772 1.00000
  Au3 Au 0.10505 0.43373 0.72775 1.00000
  Au4 Au 0.89750 0.56078 0.26859 1.00000
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