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Na3TmF7

Alexandria ALEX

Alex-ID: agm002149142 · Space group: Cm (#8)

Basic Information

Formula
Na3TmF7
Alex-ID
agm002149142
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
155.90
ų
Cell a
5.7155
Å
Cell b
5.7155
Å
Cell c
6.2388
Å
α angle
62.46
°
β angle
62.46
°
γ angle
88.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TmF7
Na
3.00 · 27.3%
Tm
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-3.2914
eV/atom
Corrected total energy
-54.5780
eV
Raw total energy
-54.5780
eV

Electronic Structure

Indirect band gap
0.0688
eV
Direct band gap
0.0688
eV
DOS at Fermi level
0.0314
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C7_10_spg8

Decomposition

NaF3 NaTmF4 NaF

Computed at

2018-06-12 15:34:11

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: agm002149142).

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 agm002149142
data_agm002149142
_cell_length_a     5.71553
_cell_length_b     5.71553
_cell_length_c     6.23876
_cell_angle_alpha  62.46066
_cell_angle_beta   62.46066
_cell_angle_gamma  88.16445
_cell_volume       155.89570
_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 0.77203 0.21818 0.51273 1.00000
  Na2 Na 0.49320 0.49320 0.07622 1.00000
  Na3 Na 0.21818 0.77203 0.51273 1.00000
  Tm1 Tm 0.05687 0.05687 0.95161 1.00000
  F1 F 0.85913 0.85913 0.83945 1.00000
  F2 F 0.84655 0.37158 0.78855 1.00000
  F3 F 0.65354 0.05234 0.27045 1.00000
  F4 F 0.37158 0.84655 0.78855 1.00000
  F5 F 0.37989 0.37989 0.55962 1.00000
  F6 F 0.05234 0.65354 0.27045 1.00000
  F7 F 0.17171 0.17171 0.17962 1.00000
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