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Ac3Nd

Alexandria ALEX

Alex-ID: agm005267322 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ac3Nd
Alex-ID
agm005267322
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
343.15
ų
Cell a
7.9057
Å
Cell b
7.9057
Å
Cell c
6.3398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Nd
Ac
6.00 · 75.0%
Nd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
0.0396
eV/atom
Corrected total energy
-33.8783
eV
Raw total energy
-33.8783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.5461
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Nd Ac

Computed at

2023-04-21 01:39:30.571855

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: agm005267322).

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 agm005267322
data_agm005267322
_cell_length_a     7.90571
_cell_length_b     7.90571
_cell_length_c     6.33977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       343.15115
_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 0.83121 0.16879 0.75000 1.00000
  Ac2 Ac 0.33758 0.16879 0.75000 1.00000
  Ac3 Ac 0.83121 0.66242 0.75000 1.00000
  Ac4 Ac 0.16879 0.83121 0.25000 1.00000
  Ac5 Ac 0.66242 0.83121 0.25000 1.00000
  Ac6 Ac 0.16879 0.33758 0.25000 1.00000
  Nd1 Nd 0.66667 0.33333 0.25000 1.00000
  Nd2 Nd 0.33333 0.66667 0.75000 1.00000
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