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Sc2Cl

Alexandria ALEX

Alex-ID: agm005509905 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sc2Cl
Alex-ID
agm005509905
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
274.72
ų
Cell a
11.0539
Å
Cell b
11.0539
Å
Cell c
11.0539
Å
α angle
153.17
°
β angle
153.17
°
γ angle
38.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cl
Sc
8.00 · 66.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6503
eV/atom
Formation energy
-0.5199
eV/atom
Corrected total energy
-61.9070
eV
Raw total energy
-61.9070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3985
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_270_spg141

Decomposition

Sc2Cl3 Sc

Computed at

2023-04-01 12:53:30

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: agm005509905).

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 agm005509905
data_agm005509905
_cell_length_a     11.05394
_cell_length_b     11.05394
_cell_length_c     11.05394
_cell_angle_alpha  153.16926
_cell_angle_beta   153.16926
_cell_angle_gamma  38.30824
_cell_volume       274.71750
_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 0.73613 0.73613 0.00000 1.00000
  Sc2 Sc 0.26387 0.26387 1.00000 1.00000
  Sc3 Sc 0.98613 0.48613 0.50000 1.00000
  Sc4 Sc 0.51387 0.01387 0.50000 1.00000
  Sc5 Sc 0.58089 0.58089 0.00000 1.00000
  Sc6 Sc 0.41911 0.41911 1.00000 1.00000
  Sc7 Sc 0.83089 0.33089 0.50000 1.00000
  Sc8 Sc 0.66911 0.16911 0.50000 1.00000
  Cl1 Cl 0.92649 0.92649 1.00000 1.00000
  Cl2 Cl 0.07351 0.07351 0.00000 1.00000
  Cl3 Cl 0.17649 0.67649 0.50000 1.00000
  Cl4 Cl 0.32351 0.82351 0.50000 1.00000
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