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Ba2NaDyF8

Alexandria ALEX

Alex-ID: agm004892467 · Space group: I-4m2 (#119)

Basic Information

Formula
Ba2NaDyF8
Alex-ID
agm004892467
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
207.57
ų
Cell a
5.9398
Å
Cell b
5.9398
Å
Cell c
7.2286
Å
α angle
114.26
°
β angle
114.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaDyF8
Ba
2.00 · 16.7%
Na
1.00 · 8.3%
Dy
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-4.0561
eV/atom
Corrected total energy
-69.8057
eV
Raw total energy
-69.8057
eV

Electronic Structure

Indirect band gap
6.4253
eV
Direct band gap
6.4389
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_21_spg119

Decomposition

NaF Ba4Dy3F17 BaF2

Computed at

2022-12-22 19:26:45.419876

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: agm004892467).

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 agm004892467
data_agm004892467
_cell_length_a     5.93980
_cell_length_b     5.93980
_cell_length_c     7.22859
_cell_angle_alpha  114.25854
_cell_angle_beta   114.25854
_cell_angle_gamma  90.00000
_cell_volume       207.56650
_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
  Ba1 Ba 0.75000 0.25000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  F1 F 0.14349 0.63601 0.73096 1.00000
  F2 F 0.58748 0.63601 0.73096 1.00000
  F3 F 0.36399 0.41252 0.26904 1.00000
  F4 F 0.90505 0.85651 0.26904 1.00000
  F5 F 0.58748 0.09495 0.73096 1.00000
  F6 F 0.36399 0.85651 0.26904 1.00000
  F7 F 0.14349 0.09495 0.73096 1.00000
  F8 F 0.90505 0.41252 0.26904 1.00000
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