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Ac2Nd6Th

Alexandria ALEX

Alex-ID: agm005656759 · Space group: P-6m2 (#187)

Basic Information

Formula
Ac2Nd6Th
Alex-ID
agm005656759
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
335.35
ų
Cell a
3.7317
Å
Cell b
3.7317
Å
Cell c
27.8071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd6Th
Ac
2.00 · 22.2%
Nd
6.00 · 66.7%
Th
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
0.0982
eV/atom
Corrected total energy
-43.3897
eV
Raw total energy
-43.3897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
15.3953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Ac Nd Th

Computed at

2023-07-08 21:19:20.384553

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: agm005656759).

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 agm005656759
data_agm005656759
_cell_length_a     3.73168
_cell_length_b     3.73168
_cell_length_c     27.80706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       335.34746
_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 0.66667 0.33333 0.32846 1.00000
  Ac2 Ac 0.66667 0.33333 0.67154 1.00000
  Nd1 Nd 0.66667 0.33333 0.89499 1.00000
  Nd2 Nd 0.33333 0.66667 0.43867 1.00000
  Nd3 Nd 0.33333 0.66667 0.78723 1.00000
  Nd4 Nd 0.33333 0.66667 0.21277 1.00000
  Nd5 Nd 0.33333 0.66667 0.56133 1.00000
  Nd6 Nd 0.66667 0.33333 0.10501 1.00000
  Th1 Th 0.33333 0.66667 0.00000 1.00000
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