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HEAS Data Platform · Materials Science Database

Te3As5S12

Alexandria ALEX

Alex-ID: agm001820009 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Te3As5S12
Alex-ID
agm001820009
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,986.28
ų
Cell a
13.7158
Å
Cell b
13.7158
Å
Cell c
13.7158
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3As5S12
Te
12.00 · 15.0%
As
20.00 · 25.0%
S
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3171
eV/atom
Formation energy
-0.1418
eV/atom
Corrected total energy
-340.1557
eV
Raw total energy
-308.3096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.8464
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

AsS2 AsS11 Te

Computed at

2021-07-25 07:53:40.848764

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: agm001820009).

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 agm001820009
data_agm001820009
_cell_length_a     13.71578
_cell_length_b     13.71578
_cell_length_c     13.71578
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1986.27602
_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 0.75000 0.37500 0.12500 1.00000
  Te2 Te 0.87500 0.75000 0.12500 1.00000
  Te3 Te 0.37500 0.75000 0.62500 1.00000
  Te4 Te 0.25000 0.12500 0.37500 1.00000
  Te5 Te 0.87500 0.12500 0.25000 1.00000
  Te6 Te 0.37500 0.62500 0.25000 1.00000
  Te7 Te 0.62500 0.37500 0.75000 1.00000
  Te8 Te 0.12500 0.87500 0.75000 1.00000
  Te9 Te 0.75000 0.87500 0.62500 1.00000
  Te10 Te 0.62500 0.25000 0.37500 1.00000
  Te11 Te 0.12500 0.25000 0.87500 1.00000
  Te12 Te 0.25000 0.62500 0.87500 1.00000
  As1 As 0.12500 0.37500 0.25000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.37500 0.25000 0.12500 1.00000
  As5 As 0.50000 0.00000 0.50000 1.00000
  As6 As 0.50000 0.50000 0.00000 1.00000
  As7 As 0.12500 0.75000 0.37500 1.00000
  As8 As 0.75000 0.12500 0.87500 1.00000
  As9 As 0.75000 0.62500 0.37500 1.00000
  As10 As 0.37500 0.12500 0.75000 1.00000
  As11 As 0.62500 0.87500 0.25000 1.00000
  As12 As 0.50000 0.50000 0.50000 1.00000
  As13 As 0.50000 0.00000 0.00000 1.00000
  As14 As 0.00000 0.00000 0.50000 1.00000
  As15 As 0.25000 0.37500 0.62500 1.00000
  As16 As 0.25000 0.87500 0.12500 1.00000
  As17 As 0.00000 0.50000 0.50000 1.00000
  As18 As 0.87500 0.25000 0.62500 1.00000
  As19 As 0.62500 0.75000 0.87500 1.00000
  As20 As 0.87500 0.62500 0.75000 1.00000
  S1 S 0.70556 0.14039 0.03551 1.00000
  S2 S 0.32995 0.53551 0.39512 1.00000
  S3 S 0.96449 0.35961 0.29444 1.00000
  S4 S 0.53551 0.20556 0.14039 1.00000
  S5 S 0.56517 0.70556 0.67005 1.00000
  S6 S 0.96449 0.60488 0.17005 1.00000
  S7 S 0.32995 0.79444 0.43483 1.00000
  S8 S 0.10488 0.93483 0.14039 1.00000
  S9 S 0.60488 0.96449 0.67005 1.00000
  S10 S 0.70556 0.56517 0.17005 1.00000
  S11 S 0.79444 0.46449 0.35961 1.00000
  S12 S 0.82995 0.89512 0.03551 1.00000
  S13 S 0.14039 0.70556 0.53551 1.00000
  S14 S 0.35961 0.39512 0.06517 1.00000
  S15 S 0.06517 0.89512 0.35961 1.00000
  S16 S 0.43483 0.14039 0.60488 1.00000
  S17 S 0.06517 0.17005 0.20556 1.00000
  S18 S 0.46449 0.67005 0.10488 1.00000
  S19 S 0.82995 0.93483 0.29444 1.00000
  S20 S 0.14039 0.43483 0.10488 1.00000
  S21 S 0.35961 0.96449 0.79444 1.00000
  S22 S 0.60488 0.64039 0.43483 1.00000
  S23 S 0.89512 0.82995 0.53551 1.00000
  S24 S 0.79444 0.32995 0.93483 1.00000
  S25 S 0.39512 0.35961 0.56517 1.00000
  S26 S 0.10488 0.17005 0.46449 1.00000
  S27 S 0.20556 0.67005 0.06517 1.00000
  S28 S 0.17005 0.06517 0.70556 1.00000
  S29 S 0.64039 0.03551 0.20556 1.00000
  S30 S 0.85961 0.56517 0.89512 1.00000
  S31 S 0.53551 0.32995 0.89512 1.00000
  S32 S 0.56517 0.85961 0.39512 1.00000
  S33 S 0.93483 0.82995 0.79444 1.00000
  S34 S 0.93483 0.10488 0.64039 1.00000
  S35 S 0.85961 0.29444 0.46449 1.00000
  S36 S 0.17005 0.10488 0.96449 1.00000
  S37 S 0.64039 0.60488 0.93483 1.00000
  S38 S 0.39512 0.03551 0.32995 1.00000
  S39 S 0.29444 0.43483 0.82995 1.00000
  S40 S 0.20556 0.53551 0.64039 1.00000
  S41 S 0.89512 0.06517 0.85961 1.00000
  S42 S 0.67005 0.20556 0.56517 1.00000
  S43 S 0.46449 0.79444 0.85961 1.00000
  S44 S 0.03551 0.39512 0.82995 1.00000
  S45 S 0.43483 0.29444 0.32995 1.00000
  S46 S 0.03551 0.64039 0.70556 1.00000
  S47 S 0.67005 0.46449 0.60488 1.00000
  S48 S 0.29444 0.85961 0.96449 1.00000
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