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ScCl4

Alexandria ALEX

Alex-ID: agm005408555 · Space group: I4/mmm (#139)

Basic Information

Formula
ScCl4
Alex-ID
agm005408555
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.75
ų
Cell a
5.8115
Å
Cell b
5.8115
Å
Cell c
5.8115
Å
α angle
115.45
°
β angle
115.45
°
γ angle
98.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCl4
Sc
1.00 · 20.0%
Cl
4.00 · 80.0%

Energy & Stability

Energy above hull
0.9701
eV/atom
Formation energy
-1.1906
eV/atom
Corrected total energy
-17.3000
eV
Raw total energy
-17.3000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9761
Total magnetisation
0.5804
μB

Additional Information

Prototype ID

AB4_268_spg139

Decomposition

ScCl4

Computed at

2023-03-17 12:10:47.713164

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: agm005408555).

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 agm005408555
data_agm005408555
_cell_length_a     5.81150
_cell_length_b     5.81150
_cell_length_c     5.81150
_cell_angle_alpha  115.45018
_cell_angle_beta   115.45018
_cell_angle_gamma  98.07954
_cell_volume       146.74831
_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 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.25000 0.75000 0.50000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
  Cl3 Cl 0.70149 0.70149 0.00000 1.00000
  Cl4 Cl 0.29851 0.29851 0.00000 1.00000
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