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Sc3TeCl7

Alexandria ALEX

Alex-ID: agm005990299 · Space group: Cm (#8)

Basic Information

Formula
Sc3TeCl7
Alex-ID
agm005990299
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
343.19
ų
Cell a
7.5855
Å
Cell b
7.5906
Å
Cell c
7.8599
Å
α angle
74.64
°
β angle
61.15
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3TeCl7
Sc
3.00 · 27.3%
Te
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-2.3353
eV/atom
Corrected total energy
-56.6021
eV
Raw total energy
-56.6021
eV

Electronic Structure

Indirect band gap
2.1713
eV
Direct band gap
2.1713
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_240_spg8

Decomposition

Sc2Te3 ScCl3

Computed at

2023-08-11 20:49:02.010223

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: agm005990299).

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 agm005990299
data_agm005990299
_cell_length_a     7.58548
_cell_length_b     7.59057
_cell_length_c     7.85994
_cell_angle_alpha  74.64407
_cell_angle_beta   61.14851
_cell_angle_gamma  60.02216
_cell_volume       343.18913
_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
  Sc1 Sc 0.06726 0.25941 0.60607 1.00000
  Sc2 Sc 0.57766 0.74987 0.60481 1.00000
  Sc3 Sc 0.06765 0.74987 0.60481 1.00000
  Te1 Te 0.77290 0.57753 0.87667 1.00000
  Cl1 Cl 0.34172 0.92748 0.38909 1.00000
  Cl2 Cl 0.30303 0.60153 0.79240 1.00000
  Cl3 Cl 0.84798 0.90207 0.40197 1.00000
  Cl4 Cl 0.30363 0.06976 0.79288 1.00000
  Cl5 Cl 0.83373 0.06976 0.79288 1.00000
  Cl6 Cl 0.31160 0.43763 0.40361 1.00000
  Cl7 Cl 0.84717 0.43763 0.40361 1.00000
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