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TeH7F2

Alexandria ALEX

Alex-ID: agm006196323 · Space group: P1 (#1)

Basic Information

Formula
TeH7F2
Alex-ID
agm006196323
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
124.01
ų
Cell a
5.1677
Å
Cell b
5.5716
Å
Cell c
6.6357
Å
α angle
121.07
°
β angle
49.52
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeH7F2
H
7.00 · 70.0%
Te
1.00 · 10.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2067
eV/atom
Formation energy
-0.6029
eV/atom
Corrected total energy
-34.6902
eV
Raw total energy
-34.6902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0620
eV
DOS at Fermi level
3.0596
Total magnetisation
0.2349
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

H9F HF Te

Computed at

2023-11-13 09:36:12

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: agm006196323).

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 agm006196323
data_agm006196323
_cell_length_a     5.16775
_cell_length_b     5.57164
_cell_length_c     6.63572
_cell_angle_alpha  121.06576
_cell_angle_beta   49.51788
_cell_angle_gamma  106.18125
_cell_volume       124.01377
_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
  H1 H 0.89648 0.71832 0.59542 1.00000
  H2 H 0.77662 0.77836 0.76254 1.00000
  H3 H 0.37067 0.48291 0.59163 1.00000
  H4 H 0.18322 0.12515 0.22118 1.00000
  H5 H 0.46968 0.96344 0.51329 1.00000
  H6 H 0.55005 0.44529 0.41852 1.00000
  H7 H 0.05585 0.18647 0.38825 1.00000
  Te1 Te 0.95808 0.46211 0.00456 1.00000
  F1 F 0.34800 0.08867 0.74207 1.00000
  F2 F 0.62374 0.80667 0.23071 1.00000
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