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NaAcDy

Alexandria ALEX

Alex-ID: agm005659684 · Space group: R-3m (#166)

Basic Information

Formula
NaAcDy
Alex-ID
agm005659684
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.12
ų
Cell a
5.6792
Å
Cell b
5.6710
Å
Cell c
10.1128
Å
α angle
89.77
°
β angle
73.78
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAcDy
Na
2.00 · 33.3%
Ac
2.00 · 33.3%
Dy
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3352
eV/atom
Formation energy
0.3352
eV/atom
Corrected total energy
-18.0510
eV
Raw total energy
-18.0510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
12.2220
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC_7870_spg166

Decomposition

Na Ac Dy

Computed at

2023-06-17 21:01:36.036949

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: agm005659684).

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 agm005659684
data_agm005659684
_cell_length_a     5.67923
_cell_length_b     5.67102
_cell_length_c     10.11284
_cell_angle_alpha  89.76740
_cell_angle_beta   73.78209
_cell_angle_gamma  59.96696
_cell_volume       267.12042
_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
  Na1 Na 0.57518 0.98207 0.67994 1.00000
  Na2 Na 0.75584 0.39442 0.90150 1.00000
  Ac1 Ac 0.04075 0.24941 0.48088 1.00000
  Ac2 Ac 0.29052 0.12651 0.10070 1.00000
  Dy1 Dy 0.83898 0.85116 0.28120 1.00000
  Dy2 Dy 0.49216 0.52476 0.30049 1.00000
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