Basic Information
Formula
Sc2Zn14Cu3
MP-ID
mp-3295213
Elements
3
Sites
38
Density
7.2100
g/cm³
Volume
551.03
ų
Cell a
8.6253
Å
Cell b
8.6253
Å
Cell c
8.5527
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.85 | 7.4697 | 12.7 | (1,0,-1,0) |
| 15.75 | 5.6261 | 10.9 | (1,0,-1,1) |
| 20.60 | 4.3126 | 9.1 | (1,-2,1,0) |
| 20.60 | 4.3126 | 18.2 | (2,-1,-1,0) |
| 20.77 | 4.2763 | 6.3 | (0,0,0,2) |
| 29.41 | 3.0366 | 1.2 | (2,-1,-1,2) |
| 31.81 | 2.8130 | 4.3 | (2,0,-2,2) |
| 33.65 | 2.6635 | 2.2 | (1,0,-1,3) |
| 36.07 | 2.4899 | 21.0 | (3,-3,0,0) |
| 36.07 | 2.4899 | 10.5 | (3,0,-3,0) |
| 38.20 | 2.3561 | 4.1 | (3,-1,-2,2) |
| 39.78 | 2.2661 | 42.6 | (2,0,-2,3) |
| 41.90 | 2.1563 | 59.7 | (4,-2,-2,0) |
| 41.99 | 2.1517 | 100.0 | (3,0,-3,2) |
| 42.27 | 2.1382 | 41.3 | (0,0,0,4) |
| 43.69 | 2.0717 | 1.5 | (4,-1,-3,0) |
| 45.02 | 2.0135 | 2.8 | (4,-3,-1,1) |
| 45.02 | 2.0135 | 2.8 | (4,-1,-3,1) |
| 45.20 | 2.0061 | 8.7 | (3,-1,-2,3) |
| 47.21 | 1.9254 | 72.4 | (4,-2,-2,2) |
| 47.21 | 1.9254 | 36.2 | (2,2,-4,2) |
| 47.46 | 1.9157 | 31.2 | (2,-1,-1,4) |
| 48.77 | 1.8674 | 1.5 | (4,0,-4,0) |
| 49.10 | 1.8556 | 3.0 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.23122
eV/atom
Energy/atom
-9.70942
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.7094
eV/atom
Volume/atom
14.50
ų
c/a Ratio
0.9916
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.737
Element Family
3d-TM
Solute Fraction
0.263
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7534
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.2641
J/mol·K
Ω Parameter
0.4463
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.748%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1365
smaller = more stable mixing
VEC
10.895
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.853
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6858
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295213
Reference Citation
The crystal structure and related material properties of Sc2Zn14Cu3 were obtained from the Materials Project database (MP-ID: mp-3295213, 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_Sc2Zn14Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62524875
_cell_length_b 8.62524912
_cell_length_c 8.55268947
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000960
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Zn14Cu3
_chemical_formula_sum 'Sc4 Zn28 Cu6'
_cell_volume 551.03168277
_cell_formula_units_Z 2
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 0.00000000 0.00000000 0.25000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.75000000 1.0
Sc Sc2 1 0.33333300 0.66666700 0.75000000 1.0
Sc Sc3 1 0.66666700 0.33333300 0.25000000 1.0
Zn Zn4 1 0.33333300 0.66666700 0.40388946 1.0
Zn Zn5 1 0.66666700 0.33333300 0.59611054 1.0
Zn Zn6 1 0.66666700 0.33333300 0.90388946 1.0
Zn Zn7 1 0.33333300 0.66666700 0.09611054 1.0
Zn Zn8 1 0.33266338 0.36515581 0.25000000 1.0
Zn Zn9 1 0.63484419 0.96750757 0.25000000 1.0
Zn Zn10 1 0.03249243 0.66733662 0.25000000 1.0
Zn Zn11 1 0.63484419 0.66733662 0.25000000 1.0
Zn Zn12 1 0.03249243 0.36515581 0.25000000 1.0
Zn Zn13 1 0.33266338 0.96750757 0.25000000 1.0
Zn Zn14 1 0.66733662 0.63484419 0.75000000 1.0
Zn Zn15 1 0.36515581 0.03249243 0.75000000 1.0
Zn Zn16 1 0.96750757 0.33266338 0.75000000 1.0
Zn Zn17 1 0.36515581 0.33266338 0.75000000 1.0
Zn Zn18 1 0.96750757 0.63484419 0.75000000 1.0
Zn Zn19 1 0.66733662 0.03249243 0.75000000 1.0
Zn Zn20 1 0.16525631 0.83474369 0.52073403 1.0
Zn Zn21 1 0.16525631 0.33051263 0.52073403 1.0
Zn Zn22 1 0.66948737 0.83474369 0.52073403 1.0
Zn Zn23 1 0.83474369 0.16525631 0.47926597 1.0
Zn Zn24 1 0.83474369 0.66948737 0.47926597 1.0
Zn Zn25 1 0.33051263 0.16525631 0.47926597 1.0
Zn Zn26 1 0.83474369 0.16525631 0.02073403 1.0
Zn Zn27 1 0.83474369 0.66948737 0.02073403 1.0
Zn Zn28 1 0.33051263 0.16525631 0.02073403 1.0
Zn Zn29 1 0.16525631 0.83474369 0.97926597 1.0
Zn Zn30 1 0.16525631 0.33051263 0.97926597 1.0
Zn Zn31 1 0.66948737 0.83474369 0.97926597 1.0
Cu Cu32 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu33 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu34 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu35 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu36 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu37 1 0.00000000 0.50000000 0.00000000 1.0
