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Na2TmF6

Alexandria ALEX

Alex-ID: agm003488097 · Space group: Immm (#71)

Basic Information

Formula
Na2TmF6
Alex-ID
agm003488097
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.15
ų
Cell a
3.8331
Å
Cell b
5.2325
Å
Cell c
6.8553
Å
α angle
112.44
°
β angle
106.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TmF6
Na
2.00 · 22.2%
Tm
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-3.3622
eV/atom
Corrected total energy
-45.8926
eV
Raw total energy
-45.8926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
5.5048
Total magnetisation
1.0382
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

NaF3 NaTmF4 NaF

Computed at

2022-02-24 13:58:56.233608

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: agm003488097).

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 agm003488097
data_agm003488097
_cell_length_a     3.83314
_cell_length_b     5.23253
_cell_length_c     6.85532
_cell_angle_alpha  112.43531
_cell_angle_beta   106.22220
_cell_angle_gamma  90.00000
_cell_volume       121.14641
_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 0.67071 0.67094 0.34188 1.00000
  Na2 Na 0.32929 0.32906 0.65812 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  F1 F 0.15403 0.38931 0.30849 1.00000
  F2 F 0.84597 0.08082 0.69151 1.00000
  F3 F 0.84597 0.61069 0.69151 1.00000
  F4 F 0.50000 0.23421 0.00000 1.00000
  F5 F 0.15403 0.91918 0.30849 1.00000
  F6 F 0.50000 0.76579 1.00000 1.00000
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