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NaDy2F7

Alexandria ALEX

Alex-ID: agm002149147 · Space group: R-3m (#166)

Basic Information

Formula
NaDy2F7
Alex-ID
agm002149147
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.94
ų
Cell a
3.9629
Å
Cell b
3.9629
Å
Cell c
10.9703
Å
α angle
79.63
°
β angle
79.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy2F7
Na
1.00 · 10.0%
F
7.00 · 70.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-4.1733
eV/atom
Corrected total energy
-62.2033
eV
Raw total energy
-62.2033
eV

Electronic Structure

Indirect band gap
6.9702
eV
Direct band gap
7.0294
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C7_0_spg166

Decomposition

NaDyF4 DyF3

Computed at

2018-06-05 21:26:53

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: agm002149147).

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 agm002149147
data_agm002149147
_cell_length_a     3.96289
_cell_length_b     3.96293
_cell_length_c     10.97030
_cell_angle_alpha  79.62976
_cell_angle_beta   79.63029
_cell_angle_gamma  59.99916
_cell_volume       145.94333
_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 0.30984 0.35706 0.65948 1.00000
  F1 F 0.53090 0.57799 0.99681 1.00000
  F2 F 0.39145 0.43877 0.41372 1.00000
  F3 F 0.80979 0.85693 0.15947 1.00000
  F4 F 0.08855 0.13587 0.32211 1.00000
  F5 F 0.94486 0.99200 0.75386 1.00000
  F6 F 0.67454 0.72184 0.56507 1.00000
  F7 F 0.22797 0.27505 0.90520 1.00000
  Dy1 Dy 0.87850 0.92557 0.95389 1.00000
  Dy2 Dy 0.74094 0.78826 0.36506 1.00000
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