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Sc(MnCl3)2

Alexandria ALEX

Alex-ID: agm003498656 · Space group: C2/m (#12)

Basic Information

Formula
Sc(MnCl3)2
Alex-ID
agm003498656
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.57
ų
Cell a
3.8494
Å
Cell b
6.6229
Å
Cell c
9.5803
Å
α angle
91.81
°
β angle
90.00
°
γ angle
106.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(MnCl3)2
Sc
1.00 · 11.1%
Mn
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-1.6958
eV/atom
Corrected total energy
-47.4557
eV
Raw total energy
-47.4557
eV

Electronic Structure

Indirect band gap
0.0281
eV
Direct band gap
0.0281
eV
DOS at Fermi level
4.0669
Total magnetisation
8.9931
μB

Additional Information

Prototype ID

AB2C6_131_spg2

Decomposition

MnCl2 Mn ScCl3

Computed at

2022-02-24 01:20:39.750381

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: agm003498656).

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 agm003498656
data_agm003498656
_cell_length_a     3.84936
_cell_length_b     6.62292
_cell_length_c     9.58029
_cell_angle_alpha  91.81244
_cell_angle_beta   90.00000
_cell_angle_gamma  106.89439
_cell_volume       233.57115
_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 0.50000 1.00000
  Mn1 Mn 0.73634 0.47269 0.83005 1.00000
  Mn2 Mn 0.26366 0.52731 0.16995 1.00000
  Cl1 Cl 0.89856 0.79712 0.71835 1.00000
  Cl2 Cl 0.85109 0.70219 0.07740 1.00000
  Cl3 Cl 0.14891 0.29781 0.92260 1.00000
  Cl4 Cl 0.61984 0.23967 0.60044 1.00000
  Cl5 Cl 0.38016 0.76033 0.39956 1.00000
  Cl6 Cl 0.10144 0.20288 0.28165 1.00000
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