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Na4TeF2

Alexandria ALEX

Alex-ID: agm096604815 · Space group: P1 (#1)

Basic Information

Formula
Na4TeF2
Alex-ID
agm096604815
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.23
ų
Cell a
4.6076
Å
Cell b
6.5273
Å
Cell c
6.1221
Å
α angle
80.89
°
β angle
109.60
°
γ angle
91.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4TeF2
Na
4.00 · 57.1%
Te
1.00 · 14.3%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-1.9704
eV/atom
Corrected total energy
-25.0517
eV
Raw total energy
-25.0517
eV

Electronic Structure

Indirect band gap
1.5398
eV
Direct band gap
1.5398
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

Na2Te NaF

Computed at

2025-04-10 17:40:28

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: agm096604815).

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 agm096604815
data_agm096604815
_cell_length_a     4.60763
_cell_length_b     6.52731
_cell_length_c     6.12214
_cell_angle_alpha  80.88807
_cell_angle_beta   109.59594
_cell_angle_gamma  91.90543
_cell_volume       171.23344
_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 0.69203 0.22367 0.75379 1.00000
  Na2 Na 0.92027 0.21087 0.29250 1.00000
  Na3 Na 0.73346 0.74632 0.78811 1.00000
  Na4 Na 0.38569 0.89322 0.15855 1.00000
  Te1 Te 0.29073 0.45147 0.95222 1.00000
  F1 F 0.84695 0.95917 0.06095 1.00000
  F2 F 0.63088 0.01529 0.49387 1.00000
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