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Sc4C2Cl5

Alexandria ALEX

Alex-ID: agm002201832 · Space group: Immm (#71)

Basic Information

Formula
Sc4C2Cl5
Alex-ID
agm002201832
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.14
ų
Cell a
3.4911
Å
Cell b
7.1474
Å
Cell c
10.1053
Å
α angle
110.50
°
β angle
99.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4C2Cl5
Sc
4.00 · 36.4%
C
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-1.7630
eV/atom
Corrected total energy
-69.4361
eV
Raw total energy
-69.4361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_4_spg71

Decomposition

Sc2CCl2 C ScCl3

Computed at

2018-07-14 16:10:19

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: agm002201832).

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 agm002201832
data_agm002201832
_cell_length_a     3.49109
_cell_length_b     7.14739
_cell_length_c     10.10531
_cell_angle_alpha  110.49552
_cell_angle_beta   99.94478
_cell_angle_gamma  90.00045
_cell_volume       232.13895
_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 0.35558 0.35667 0.71100 1.00000
  Sc2 Sc 0.99994 0.29871 0.99990 1.00000
  Sc3 Sc 0.64442 0.64333 0.28900 1.00000
  Sc4 Sc 0.00006 0.70129 0.00010 1.00000
  C1 C 0.46228 0.46266 0.92452 1.00000
  C2 C 0.53772 0.53734 0.07548 1.00000
  Cl1 Cl 0.84078 0.08612 0.68140 1.00000
  Cl2 Cl 0.15922 0.91388 0.31860 1.00000
  Cl3 Cl 0.84048 0.59752 0.68078 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.15952 0.40248 0.31922 1.00000
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