Navigation

HEAS Data Platform · Materials Science Database

Ac6Nd8S

Alexandria ALEX

Alex-ID: agm072865671 · Space group: R-3 (#148)

Basic Information

Formula
Ac6Nd8S
Alex-ID
agm072865671
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
575.44
ų
Cell a
8.6640
Å
Cell b
8.6640
Å
Cell c
8.6640
Å
α angle
72.49
°
β angle
72.49
°
γ angle
72.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Nd8S
Ac
6.00 · 40.0%
Nd
8.00 · 53.3%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.2420
eV/atom
Corrected total energy
-70.5866
eV
Raw total energy
-69.9231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
21.2663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

AcNd4S5 Ac Nd

Computed at

2024-10-07 09:12:09.980077

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: agm072865671).

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 agm072865671
data_agm072865671
_cell_length_a     8.66401
_cell_length_b     8.66401
_cell_length_c     8.66401
_cell_angle_alpha  72.48857
_cell_angle_beta   72.48857
_cell_angle_gamma  72.48857
_cell_volume       575.44250
_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 0.82279 0.53504 0.39271 1.00000
  Ac2 Ac 0.53504 0.39271 0.82279 1.00000
  Ac3 Ac 0.39271 0.82279 0.53504 1.00000
  Ac4 Ac 0.17721 0.46496 0.60729 1.00000
  Ac5 Ac 0.46496 0.60729 0.17721 1.00000
  Ac6 Ac 0.60729 0.17721 0.46496 1.00000
  Nd1 Nd 0.75120 0.75120 0.75120 1.00000
  Nd2 Nd 0.24880 0.24880 0.24880 1.00000
  Nd3 Nd 0.10685 0.67295 0.96250 1.00000
  Nd4 Nd 0.67295 0.96250 0.10685 1.00000
  Nd5 Nd 0.96250 0.10685 0.67295 1.00000
  Nd6 Nd 0.89315 0.32705 0.03750 1.00000
  Nd7 Nd 0.32705 0.03750 0.89315 1.00000
  Nd8 Nd 0.03750 0.89315 0.32705 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link