Te4Xe(OF5)4

Alexandria ALEX

Alex-ID: agm005251937 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Te4Xe(OF5)4

Alex-ID

agm005251937

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

498.50

Å³

Cell a

5.7473

Cell b

8.8501

Cell c

10.5412

α angle

109.91

β angle

97.28

γ angle

91.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Te4Xe(OF5)4

4.00 · 13.8%

1.00 · 3.4%

4.00 · 13.8%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0844

eV/atom

Formation energy

-1.9839

eV/atom

Corrected total energy

-118.3763

Raw total energy

-115.5672

Electronic Structure

Indirect band gap

2.5350

Direct band gap

2.5416

DOS at Fermi level

0.0000

Total magnetisation

0.0798

μB

Additional Information

Prototype ID

AB4C4D20_1_spg2

Decomposition

TeO5F3 TeO3 TeF6 Xe

Computed at

2023-05-12 17:40:11.603070

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: agm005251937).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005251937
data_agm005251937
_cell_length_a     5.74729
_cell_length_b     8.85008
_cell_length_c     10.54123
_cell_angle_alpha  109.90701
_cell_angle_beta   97.27843
_cell_angle_gamma  91.75537
_cell_volume       498.50158
_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
  Te1 Te 0.25689 0.10391 0.74248 1.00000
  Te2 Te 0.74311 0.89609 0.25752 1.00000
  Te3 Te 0.22831 0.38645 0.25146 1.00000
  Te4 Te 0.77169 0.61355 0.74854 1.00000
  Xe1 Xe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76058 0.02912 0.14647 1.00000
  O2 O 0.23942 0.97088 0.85353 1.00000
  O3 O 0.26230 0.16119 0.15556 1.00000
  O4 O 0.73770 0.83881 0.84444 1.00000
  F1 F 0.12159 0.27251 0.86692 1.00000
  F2 F 0.87841 0.72749 0.13308 1.00000
  F3 F 0.07515 0.33722 0.38076 1.00000
  F4 F 0.92485 0.66278 0.61924 1.00000
  F5 F 0.28750 0.23257 0.63682 1.00000
  F6 F 0.71250 0.76743 0.36318 1.00000
  F7 F 0.93480 0.37794 0.14539 1.00000
  F8 F 0.06520 0.62206 0.85461 1.00000
  F9 F 0.61126 0.06259 0.38299 1.00000
  F10 F 0.38874 0.93741 0.61701 1.00000
  F11 F 0.38051 0.45010 0.12861 1.00000
  F12 F 0.61949 0.54990 0.87139 1.00000
  F13 F 0.52040 0.39429 0.35531 1.00000
  F14 F 0.47960 0.60571 0.64469 1.00000
  F15 F 0.04531 0.97219 0.35383 1.00000
  F16 F 0.95469 0.02781 0.64617 1.00000
  F17 F 0.44114 0.81236 0.16270 1.00000
  F18 F 0.55886 0.18764 0.83730 1.00000
  F19 F 0.20277 0.60396 0.34742 1.00000
  F20 F 0.79723 0.39604 0.65258 1.00000

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