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Ac6Nd8Au

Alexandria ALEX

Alex-ID: agm073022013 · Space group: R-3 (#148)

Basic Information

Formula
Ac6Nd8Au
Alex-ID
agm073022013
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
580.85
ų
Cell a
8.7092
Å
Cell b
8.7092
Å
Cell c
8.7092
Å
α angle
72.03
°
β angle
72.03
°
γ angle
72.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Nd8Au
Ac
6.00 · 40.0%
Nd
8.00 · 53.3%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.0309
eV/atom
Corrected total energy
-66.5701
eV
Raw total energy
-66.5701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9088
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ac7Au3 Ac Nd

Computed at

2024-10-06 20:43:15.809007

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: agm073022013).

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 agm073022013
data_agm073022013
_cell_length_a     8.70916
_cell_length_b     8.70916
_cell_length_c     8.70916
_cell_angle_alpha  72.02879
_cell_angle_beta   72.02879
_cell_angle_gamma  72.02879
_cell_volume       580.84640
_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 0.17593 0.61457 0.45244 1.00000
  Ac2 Ac 0.45244 0.17593 0.61457 1.00000
  Ac3 Ac 0.61457 0.45244 0.17593 1.00000
  Ac4 Ac 0.82407 0.38543 0.54756 1.00000
  Ac5 Ac 0.54756 0.82407 0.38543 1.00000
  Ac6 Ac 0.38543 0.54756 0.82407 1.00000
  Nd1 Nd 0.24413 0.24413 0.24413 1.00000
  Nd2 Nd 0.75587 0.75587 0.75587 1.00000
  Nd3 Nd 0.88785 0.04194 0.34650 1.00000
  Nd4 Nd 0.34650 0.88785 0.04194 1.00000
  Nd5 Nd 0.04194 0.34650 0.88785 1.00000
  Nd6 Nd 0.11215 0.95806 0.65350 1.00000
  Nd7 Nd 0.65350 0.11215 0.95806 1.00000
  Nd8 Nd 0.95806 0.65350 0.11215 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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