Basic Information
Formula
Sc5NCl8
MP-ID
mp-31025
Elements
3
Sites
14
Density
3.0005
g/cm³
Volume
289.11
ų
Cell a
9.1227
Å
Cell b
9.1227
Å
Cell c
12.0430
Å
α Angle
50.86
°
β Angle
50.86
°
γ Angle
22.13
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 9.59 | 9.2214 | 21.5 | (0,0,1) |
| 9.96 | 8.8774 | 21.2 | (1,1,1) |
| 12.91 | 6.8555 | 26.1 | (1,1,0) |
| 14.72 | 6.0171 | 42.3 | (1,1,2) |
| 20.52 | 4.3280 | 8.8 | (1,1,-1) |
| 21.06 | 4.2192 | 15.4 | (2,2,1) |
| 22.86 | 3.8904 | 12.0 | (1,1,3) |
| 23.34 | 3.8108 | 6.7 | (2,2,3) |
| 25.99 | 3.4277 | 2.8 | (2,2,0) |
| 26.51 | 3.3624 | 2.2 | (1,0,1) |
| 29.46 | 3.0317 | 3.6 | (1,0,-1) |
| 29.49 | 3.0287 | 6.4 | (1,1,-2) |
| 29.72 | 3.0061 | 21.2 | (2,1,1) |
| 30.11 | 2.9675 | 1.6 | (1,0,2) |
| 30.20 | 2.9591 | 5.3 | (3,3,3) |
| 30.37 | 2.9435 | 5.0 | (2,1,2) |
| 30.50 | 2.9305 | 5.1 | (3,3,2) |
| 32.03 | 2.7946 | 7.0 | (1,1,4) |
| 32.20 | 2.7797 | 16.1 | (2,1,0) |
| 33.23 | 2.6961 | 33.4 | (2,2,-1) |
| 33.98 | 2.6381 | 100.0 | (2,1,3) |
| 35.25 | 2.5461 | 5.7 | (1,0,-2) |
| 35.90 | 2.5013 | 2.1 | (3,2,2) |
| 36.17 | 2.4831 | 4.7 | (1,0,3) |
Energy Properties
Formation Energy/atom
-2.28657
eV/atom
Energy/atom
-6.20006
eV/atom
Energy above Hull
0.0116
eV/atom
Uncorrected Energy
-10.3922
eV/atom
Volume/atom
20.65
ų
c/a Ratio
1.3201
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1409
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.071
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8760
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2831
J/mol·K
Ω Parameter
0.4605
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.315%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8566
smaller = more stable mixing
VEC
4.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.867
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7974
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31025
Reference Citation
The crystal structure and related material properties of Sc5NCl8 were obtained from the Materials Project database (MP-ID: mp-31025, 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_Sc5NCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12271664
_cell_length_b 9.12271664
_cell_length_c 12.04301996
_cell_angle_alpha 50.85905560
_cell_angle_beta 50.85905560
_cell_angle_gamma 22.13077511
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5NCl8
_chemical_formula_sum 'Sc5 N1 Cl8'
_cell_volume 289.11327371
_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 0.15814316 0.15814316 0.32981132 1.0
Sc Sc1 1 0.84185684 0.84185684 0.67018868 1.0
Sc Sc2 1 0.51124015 0.51124015 0.61093684 1.0
Sc Sc3 1 0.48875985 0.48875985 0.38906316 1.0
Sc Sc4 1 -0.00000000 -0.00000000 0.00000000 1.0
N N5 1 -0.00000000 -0.00000000 0.50000000 1.0
Cl Cl6 1 0.97210116 0.97210116 0.23760305 1.0
Cl Cl7 1 0.02789884 0.02789884 0.76239695 1.0
Cl Cl8 1 0.67057644 0.67057644 0.16526022 1.0
Cl Cl9 1 0.32942356 0.32942356 0.83473978 1.0
Cl Cl10 1 0.30164015 0.30164015 0.56280778 1.0
Cl Cl11 1 0.69835985 0.69835985 0.43719222 1.0
Cl Cl12 1 0.63276371 0.63276371 0.89366325 1.0
Cl Cl13 1 0.36723629 0.36723629 0.10633675 1.0
