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ScMnCl

Alexandria ALEX

Alex-ID: agm005678153 · Space group: R-3m (#166)

Basic Information

Formula
ScMnCl
Alex-ID
agm005678153
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
123.41
ų
Cell a
3.6211
Å
Cell b
3.6211
Å
Cell c
11.0619
Å
α angle
90.24
°
β angle
99.18
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnCl
Sc
2.00 · 33.3%
Mn
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.2126
eV/atom
Corrected total energy
-40.7858
eV
Raw total energy
-40.7858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1120
eV
DOS at Fermi level
1.9657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Sc19(MnCl7)4 ScMn2 ScCl3

Computed at

2023-06-17 04:55:15.332532

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: agm005678153).

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 agm005678153
data_agm005678153
_cell_length_a     3.62110
_cell_length_b     3.62110
_cell_length_c     11.06192
_cell_angle_alpha  90.24026
_cell_angle_beta   99.17720
_cell_angle_gamma  119.99843
_cell_volume       123.41002
_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 0.87674 0.43604 0.31279 1.00000
  Sc2 Sc 0.12326 0.56396 0.68721 1.00000
  Mn1 Mn 0.32674 0.16325 0.48999 1.00000
  Mn2 Mn 0.67326 0.83675 0.51001 1.00000
  Cl1 Cl 0.55443 0.28156 0.83600 1.00000
  Cl2 Cl 0.44557 0.71844 0.16400 1.00000
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