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Sc2Cl

Alexandria ALEX

Alex-ID: agm005461320 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sc2Cl
Alex-ID
agm005461320
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
127.38
ų
Cell a
12.7175
Å
Cell b
12.7175
Å
Cell c
12.7175
Å
α angle
165.59
°
β angle
165.59
°
γ angle
20.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cl
Sc
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5236
eV/atom
Formation energy
-0.6467
eV/atom
Corrected total energy
-31.7138
eV
Raw total energy
-31.7138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.2274
Total magnetisation
2.0442
μB

Additional Information

Prototype ID

AB2_2797_spg74

Decomposition

Sc2Cl3 Sc

Computed at

2023-03-20 14:23:00.013754

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: agm005461320).

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 agm005461320
data_agm005461320
_cell_length_a     12.71754
_cell_length_b     12.71754
_cell_length_c     12.71754
_cell_angle_alpha  165.58940
_cell_angle_beta   165.58940
_cell_angle_gamma  20.43411
_cell_volume       127.37826
_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 0.57460 0.57460 0.00000 1.00000
  Sc2 Sc 0.17540 0.67540 0.50000 1.00000
  Sc3 Sc 0.42540 0.42540 0.00000 1.00000
  Sc4 Sc 0.32460 0.82460 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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