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NaDyFe

Alexandria ALEX

Alex-ID: agm005659508 · Space group: P-3m1 (#164)

Basic Information

Formula
NaDyFe
Alex-ID
agm005659508
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
169.27
ų
Cell a
3.8998
Å
Cell b
3.8996
Å
Cell c
12.8530
Å
α angle
90.00
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDyFe
Na
2.00 · 33.3%
Dy
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.0199
eV/atom
Corrected total energy
-28.8906
eV
Raw total energy
-28.8906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
5.8947
Total magnetisation
2.1583
μB

Additional Information

Prototype ID

ABC_143_spg164

Decomposition

DyFe2 Na Dy

Computed at

2023-06-19 10:52:00.768964

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: agm005659508).

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 agm005659508
data_agm005659508
_cell_length_a     3.89979
_cell_length_b     3.89959
_cell_length_c     12.85303
_cell_angle_alpha  89.99730
_cell_angle_beta   90.00746
_cell_angle_gamma  59.99676
_cell_volume       169.27086
_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 0.62824 0.97974 0.67406 1.00000
  Na2 Na 0.96070 0.31372 0.90718 1.00000
  Dy1 Dy 0.29595 0.64447 0.43222 1.00000
  Dy2 Dy 0.29573 0.64463 0.14945 1.00000
  Fe1 Fe 0.62923 0.97793 0.29202 1.00000
  Fe2 Fe 0.96262 0.31118 0.28977 1.00000
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