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Ac3Nd5Au

Alexandria ALEX

Alex-ID: agm072157152 · Space group: P1 (#1)

Basic Information

Formula
Ac3Nd5Au
Alex-ID
agm072157152
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
337.27
ų
Cell a
6.1158
Å
Cell b
7.3794
Å
Cell c
7.5486
Å
α angle
96.19
°
β angle
94.25
°
γ angle
92.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Nd5Au
Ac
3.00 · 33.3%
Nd
5.00 · 55.6%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.0781
eV/atom
Corrected total energy
-40.1672
eV
Raw total energy
-40.1672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_350_spg6

Decomposition

Ac7Au3 Ac Nd

Computed at

2024-09-24 16:03:31.222968

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: agm072157152).

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 agm072157152
data_agm072157152
_cell_length_a     6.11583
_cell_length_b     7.37936
_cell_length_c     7.54857
_cell_angle_alpha  96.19497
_cell_angle_beta   94.25377
_cell_angle_gamma  92.58569
_cell_volume       337.26643
_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 0.73099 0.33330 0.67471 1.00000
  Ac2 Ac 0.15065 0.65237 0.03667 1.00000
  Ac3 Ac 0.17306 0.69053 0.53062 1.00000
  Nd1 Nd 0.64730 0.46500 0.23066 1.00000
  Nd2 Nd 0.65948 0.92894 0.30824 1.00000
  Nd3 Nd 0.26950 0.12024 0.88091 1.00000
  Nd4 Nd 0.69629 0.82472 0.78950 1.00000
  Nd5 Nd 0.18260 0.18618 0.37089 1.00000
  Au1 Au 0.83940 0.15283 0.03554 1.00000
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