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NaDyCo

Alexandria ALEX

Alex-ID: agm005659388 · Space group: P-3m1 (#164)

Basic Information

Formula
NaDyCo
Alex-ID
agm005659388
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
167.93
ų
Cell a
3.9067
Å
Cell b
3.9068
Å
Cell c
12.7050
Å
α angle
90.01
°
β angle
90.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDyCo
Na
2.00 · 33.3%
Dy
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.1129
eV/atom
Corrected total energy
-26.7707
eV
Raw total energy
-26.7707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0075
Total magnetisation
0.3294
μB

Additional Information

Prototype ID

ABC_143_spg164

Decomposition

Na DyCo

Computed at

2023-06-19 10:47:06.841438

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: agm005659388).

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 agm005659388
data_agm005659388
_cell_length_a     3.90668
_cell_length_b     3.90682
_cell_length_c     12.70503
_cell_angle_alpha  90.00691
_cell_angle_beta   90.01888
_cell_angle_gamma  59.99853
_cell_volume       167.93124
_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 0.62877 0.98056 0.67045 1.00000
  Na2 Na 0.96071 0.31409 0.91075 1.00000
  Dy1 Dy 0.29591 0.64430 0.42881 1.00000
  Dy2 Dy 0.29556 0.64438 0.15291 1.00000
  Co1 Co 0.62906 0.97750 0.29112 1.00000
  Co2 Co 0.96245 0.31085 0.29066 1.00000
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