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Sc4TeCl8

Alexandria ALEX

Alex-ID: agm098068792 · Space group: Cm (#8)

Basic Information

Formula
Sc4TeCl8
Alex-ID
agm098068792
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
381.04
ų
Cell a
3.8040
Å
Cell b
10.1235
Å
Cell c
12.3490
Å
α angle
125.37
°
β angle
98.73
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TeCl8
Sc
4.00 · 30.8%
Te
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-2.1738
eV/atom
Corrected total energy
-66.7581
eV
Raw total energy
-66.7581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0745
eV
DOS at Fermi level
5.1434
Total magnetisation
0.5819
μB

Additional Information

Prototype ID

AB4C8_1259_spg8

Decomposition

ScTe Sc2Cl3 ScCl3

Computed at

2025-06-12 22:44:40

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: agm098068792).

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 agm098068792
data_agm098068792
_cell_length_a     3.80403
_cell_length_b     10.12351
_cell_length_c     12.34898
_cell_angle_alpha  125.36542
_cell_angle_beta   98.72690
_cell_angle_gamma  89.99484
_cell_volume       381.04197
_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 0.09928 0.85060 0.96985 1.00000
  Sc2 Sc 0.15221 0.62795 0.07730 1.00000
  Sc3 Sc 0.41129 0.47412 0.58740 1.00000
  Sc4 Sc 0.02383 0.03897 0.81615 1.00000
  Te1 Te 0.62358 0.09380 0.01896 1.00000
  Cl1 Cl 0.21514 0.92801 0.20500 1.00000
  Cl2 Cl 0.06036 0.32757 0.89086 1.00000
  Cl3 Cl 0.90345 0.30114 0.57146 1.00000
  Cl4 Cl 0.96945 0.70529 0.70585 1.00000
  Cl5 Cl 0.31199 0.44070 0.38679 1.00000
  Cl6 Cl 0.71396 0.61653 0.20276 1.00000
  Cl7 Cl 0.57183 0.63337 0.91423 1.00000
  Cl8 Cl 0.44362 0.96195 0.65339 1.00000
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