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HEAS Data Platform · Materials Science Database

Te2C4S3(O2F3)3

Alexandria ALEX

Alex-ID: agm005237122 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Te2C4S3(O2F3)3
Alex-ID
agm005237122
Elements
5
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,671.43
ų
Cell a
8.2848
Å
Cell b
12.7382
Å
Cell c
16.8225
Å
α angle
90.00
°
β angle
109.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2C4S3(O2F3)3
Te
8.00 · 8.3%
C
16.00 · 16.7%
S
12.00 · 12.5%
O
24.00 · 25.0%
F
36.00 · 37.5%

Energy & Stability

Energy above hull
0.4160
eV/atom
Formation energy
-1.4751
eV/atom
Corrected total energy
-533.9865
eV
Raw total energy
-509.1700
eV

Electronic Structure

Indirect band gap
1.4645
eV
Direct band gap
1.4751
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D6E9_0_spg14

Decomposition

CF4 CO2 CS14 TeF4 C

Computed at

2024-11-12 06:53:18

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: agm005237122).

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 agm005237122
data_agm005237122
_cell_length_a     8.28483
_cell_length_b     12.73823
_cell_length_c     16.82252
_cell_angle_alpha  90.00000
_cell_angle_beta   109.70133
_cell_angle_gamma  90.00000
_cell_volume       1671.42542
_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 0.96935 0.12088 0.92533 1.00000
  Te2 Te 0.96935 0.37912 0.42533 1.00000
  Te3 Te 0.03065 0.87912 0.07467 1.00000
  Te4 Te 0.03065 0.62088 0.57467 1.00000
  Te5 Te 0.22684 0.98579 0.00291 1.00000
  Te6 Te 0.22684 0.51421 0.50291 1.00000
  Te7 Te 0.77316 0.01421 0.99709 1.00000
  Te8 Te 0.77316 0.48579 0.49709 1.00000
  C1 C 0.38543 0.60831 0.25173 1.00000
  C2 C 0.38543 0.89169 0.75173 1.00000
  C3 C 0.61457 0.39169 0.74827 1.00000
  C4 C 0.61457 0.10831 0.24827 1.00000
  C5 C 0.63663 0.74973 0.22398 1.00000
  C6 C 0.63663 0.75027 0.72398 1.00000
  C7 C 0.36337 0.25027 0.77602 1.00000
  C8 C 0.36337 0.24973 0.27602 1.00000
  C9 C 0.60150 0.64539 0.06241 1.00000
  C10 C 0.60150 0.85461 0.56241 1.00000
  C11 C 0.39850 0.35461 0.93759 1.00000
  C12 C 0.39850 0.14539 0.43759 1.00000
  C13 C 0.95661 0.84116 0.33351 1.00000
  C14 C 0.95661 0.65884 0.83351 1.00000
  C15 C 0.04339 0.15884 0.66649 1.00000
  C16 C 0.04339 0.34116 0.16649 1.00000
  S1 S 0.57521 0.77475 0.11752 1.00000
  S2 S 0.57521 0.72525 0.61752 1.00000
  S3 S 0.42479 0.22525 0.88248 1.00000
  S4 S 0.42479 0.27475 0.38248 1.00000
  S5 S 0.85068 0.71895 0.27426 1.00000
  S6 S 0.85068 0.78105 0.77426 1.00000
  S7 S 0.14932 0.28105 0.72574 1.00000
  S8 S 0.14932 0.21895 0.22574 1.00000
  S9 S 0.48822 0.74234 0.27606 1.00000
  S10 S 0.48822 0.75766 0.77606 1.00000
  S11 S 0.51178 0.25766 0.72394 1.00000
  S12 S 0.51178 0.24234 0.22394 1.00000
  O1 O 0.92888 0.70621 0.20981 1.00000
  O2 O 0.92888 0.79379 0.70981 1.00000
  O3 O 0.07112 0.29379 0.79019 1.00000
  O4 O 0.07112 0.20621 0.29019 1.00000
  O5 O 0.68649 0.85015 0.09636 1.00000
  O6 O 0.68649 0.64985 0.59636 1.00000
  O7 O 0.31351 0.14985 0.90364 1.00000
  O8 O 0.31351 0.35015 0.40364 1.00000
  O9 O 0.39146 0.79444 0.08395 1.00000
  O10 O 0.39146 0.70556 0.58395 1.00000
  O11 O 0.60854 0.20556 0.91605 1.00000
  O12 O 0.60854 0.29444 0.41605 1.00000
  O13 O 0.57979 0.73899 0.36566 1.00000
  O14 O 0.57979 0.76101 0.86566 1.00000
  O15 O 0.42021 0.26101 0.63434 1.00000
  O16 O 0.42021 0.23899 0.13434 1.00000
  O17 O 0.34775 0.81434 0.24097 1.00000
  O18 O 0.34775 0.68566 0.74097 1.00000
  O19 O 0.65225 0.18566 0.75903 1.00000
  O20 O 0.65225 0.31434 0.25903 1.00000
  O21 O 0.87479 0.64085 0.33927 1.00000
  O22 O 0.87479 0.85915 0.83927 1.00000
  O23 O 0.12521 0.35915 0.66073 1.00000
  O24 O 0.12521 0.14085 0.16073 1.00000
  F1 F 0.61976 0.56390 0.11584 1.00000
  F2 F 0.61976 0.93610 0.61584 1.00000
  F3 F 0.38024 0.43610 0.88416 1.00000
  F4 F 0.38024 0.06390 0.38416 1.00000
  F5 F 0.50555 0.53177 0.27070 1.00000
  F6 F 0.50555 0.96823 0.77070 1.00000
  F7 F 0.49445 0.46823 0.72930 1.00000
  F8 F 0.49445 0.03177 0.22930 1.00000
  F9 F 0.28535 0.59492 0.30005 1.00000
  F10 F 0.28535 0.90508 0.80005 1.00000
  F11 F 0.71465 0.40508 0.69995 1.00000
  F12 F 0.71465 0.09492 0.19995 1.00000
  F13 F 0.45868 0.63147 0.99525 1.00000
  F14 F 0.45868 0.86853 0.49525 1.00000
  F15 F 0.54132 0.36853 0.00475 1.00000
  F16 F 0.54132 0.13147 0.50475 1.00000
  F17 F 0.73790 0.65064 0.03662 1.00000
  F18 F 0.73790 0.84936 0.53662 1.00000
  F19 F 0.26210 0.34936 0.96338 1.00000
  F20 F 0.26210 0.15064 0.46338 1.00000
  F21 F 0.95323 0.91938 0.27870 1.00000
  F22 F 0.95323 0.58062 0.77870 1.00000
  F23 F 0.04677 0.08062 0.72130 1.00000
  F24 F 0.04677 0.41938 0.22130 1.00000
  F25 F 0.28797 0.59992 0.16950 1.00000
  F26 F 0.28797 0.90008 0.66950 1.00000
  F27 F 0.71203 0.40008 0.83050 1.00000
  F28 F 0.71203 0.09992 0.33050 1.00000
  F29 F 0.12137 0.81672 0.37736 1.00000
  F30 F 0.12137 0.68328 0.87736 1.00000
  F31 F 0.87863 0.18328 0.62264 1.00000
  F32 F 0.87863 0.31672 0.12264 1.00000
  F33 F 0.87938 0.87439 0.38779 1.00000
  F34 F 0.87938 0.62561 0.88779 1.00000
  F35 F 0.12062 0.12561 0.61221 1.00000
  F36 F 0.12062 0.37439 0.11221 1.00000
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