Basic Information
Formula
Sc5CCl8
MP-ID
mp-31024
Elements
3
Sites
14
Density
2.9268
g/cm³
Volume
295.26
ų
Cell a
3.5436
Å
Cell b
9.1595
Å
Cell c
9.5133
Å
α Angle
80.92
°
β Angle
79.27
°
γ Angle
78.85
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.54 | 9.2720 | 30.6 | (0,0,1) |
| 9.92 | 8.9146 | 31.0 | (0,1,0) |
| 12.88 | 6.8746 | 44.1 | (0,1,1) |
| 14.63 | 6.0554 | 79.1 | (0,1,-1) |
| 19.14 | 4.6360 | 1.2 | (0,0,2) |
| 19.92 | 4.4573 | 1.4 | (0,2,0) |
| 20.45 | 4.3438 | 20.4 | (0,1,2) |
| 21.00 | 4.2313 | 34.7 | (0,2,1) |
| 22.71 | 3.9156 | 25.4 | (0,1,-2) |
| 23.21 | 3.8326 | 13.8 | (0,2,-1) |
| 25.92 | 3.4373 | 6.4 | (0,2,2) |
| 25.97 | 3.4315 | 1.3 | (1,1,1) |
| 26.20 | 3.4010 | 5.3 | (1,1,0) |
| 29.17 | 3.0619 | 3.9 | (1,1,2) |
| 29.17 | 3.0619 | 3.9 | (1,0,-1) |
| 29.37 | 3.0415 | 12.4 | (0,1,3) |
| 29.43 | 3.0350 | 43.3 | (1,2,1) |
| 29.80 | 2.9982 | 3.4 | (1,0,2) |
| 30.06 | 2.9729 | 4.9 | (1,-1,1) |
| 30.06 | 2.9729 | 4.9 | (1,2,0) |
| 30.07 | 2.9715 | 8.9 | (0,3,0) |
| 30.41 | 2.9397 | 10.9 | (0,3,1) |
| 31.82 | 2.8123 | 12.6 | (0,1,-3) |
| 31.92 | 2.8034 | 29.1 | (1,2,2) |
Energy Properties
Formation Energy/atom
-2.17942
eV/atom
Energy/atom
-6.15667
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.3344
eV/atom
Volume/atom
21.09
ų
c/a Ratio
2.6847
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1967
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000670
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.071
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.589
Family
Interstitial Alloy
Matrix Element
Cl · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31024
Reference Citation
The crystal structure and related material properties of Sc5CCl8 were obtained from the Materials Project database (MP-ID: mp-31024, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Sc5CCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54360472
_cell_length_b 9.15952844
_cell_length_c 9.51331593
_cell_angle_alpha 80.92223865
_cell_angle_beta 79.26628947
_cell_angle_gamma 78.84650105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5CCl8
_chemical_formula_sum 'Sc5 C1 Cl8'
_cell_volume 295.26453089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.83927223 0.64871008 0.67274446 1.0
Sc Sc1 1 0.16072777 0.35128992 0.32725554 1.0
Sc Sc2 1 0.48848218 0.63657039 0.38646624 1.0
Sc Sc3 1 0.51151782 0.36342961 0.61353376 1.0
Sc Sc4 1 -0.00000000 0.00000000 0.00000000 1.0
C C5 1 -0.00000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.02778136 0.17881916 0.76561913 1.0
Cl Cl7 1 0.97221864 0.82118084 0.23438087 1.0
Cl Cl8 1 0.32815185 0.50922550 0.83447180 1.0
Cl Cl9 1 0.67184815 0.49077450 0.16552820 1.0
Cl Cl10 1 0.69953061 0.16596517 0.43497161 1.0
Cl Cl11 1 0.30046939 0.83403483 0.56502839 1.0
Cl Cl12 1 0.36913898 0.15816851 0.10355254 1.0
Cl Cl13 1 0.63086102 0.84183149 0.89644746 1.0
