Basic Information
Formula
Sc6GaNi2
MP-ID
mp-3294022
Elements
3
Sites
18
Density
4.2808
g/cm³
Volume
354.42
ų
Cell a
7.7258
Å
Cell b
7.7258
Å
Cell c
7.7258
Å
α Angle
111.21
°
β Angle
110.33
°
γ Angle
106.90
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 13.98 | 6.3326 | 4.9 | (0,1,0) |
| 14.27 | 6.2059 | 15.4 | (1,-1,0) |
| 19.29 | 4.6010 | 17.8 | (1,1,-1) |
| 20.12 | 4.4128 | 12.3 | (1,-1,1) |
| 20.35 | 4.3641 | 40.1 | (1,-1,-1) |
| 24.08 | 3.6960 | 1.2 | (2,0,-1) |
| 24.59 | 3.6205 | 12.0 | (1,0,1) |
| 28.77 | 3.1029 | 1.2 | (2,-2,0) |
| 30.86 | 2.8974 | 1.6 | (2,1,-1) |
| 30.90 | 2.8939 | 3.0 | (1,2,-1) |
| 32.27 | 2.7740 | 2.9 | (1,-2,-1) |
| 32.40 | 2.7631 | 10.6 | (2,-2,-1) |
| 34.88 | 2.5726 | 79.1 | (1,1,1) |
| 34.88 | 2.5726 | 26.4 | (1,1,-3) |
| 37.25 | 2.4138 | 71.8 | (1,2,0) |
| 37.73 | 2.3843 | 100.0 | (2,0,1) |
| 38.17 | 2.3579 | 76.3 | (3,-2,0) |
| 38.33 | 2.3485 | 31.9 | (0,1,2) |
| 39.16 | 2.3005 | 18.1 | (2,2,-2) |
| 40.90 | 2.2064 | 12.8 | (2,-2,2) |
| 41.38 | 2.1820 | 48.7 | (2,-2,-2) |
| 41.88 | 2.1571 | 10.4 | (2,2,-1) |
| 41.88 | 2.1571 | 10.4 | (1,3,-2) |
| 42.84 | 2.1109 | 26.7 | (0,3,0) |
Energy Properties
Formation Energy/atom
-0.41011
eV/atom
Energy/atom
-11.94313
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.9431
eV/atom
Volume/atom
19.69
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0090
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.3216
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.932%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2451
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.700
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294022
Reference Citation
The crystal structure and related material properties of Sc6GaNi2 were obtained from the Materials Project database (MP-ID: mp-3294022, 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_Sc6GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72575949
_cell_length_b 7.72575926
_cell_length_c 7.72575892
_cell_angle_alpha 111.21332328
_cell_angle_beta 110.33498923
_cell_angle_gamma 106.89689004
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6GaNi2
_chemical_formula_sum 'Sc12 Ga2 Ni4'
_cell_volume 354.42187959
_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 0.43725340 0.23603859 0.20121481 1.0
Sc Sc1 1 0.56274660 0.76396141 0.79878519 1.0
Sc Sc2 1 0.03482378 0.23603859 0.79878519 1.0
Sc Sc3 1 0.96517622 0.76396141 0.20121481 1.0
Sc Sc4 1 0.18240275 0.28278818 0.46519192 1.0
Sc Sc5 1 0.81759725 0.71721182 0.53480808 1.0
Sc Sc6 1 0.18240275 0.71721182 0.89961457 1.0
Sc Sc7 1 0.81759725 0.28278818 0.10038543 1.0
Sc Sc8 1 0.32656952 0.62535869 0.29878916 1.0
Sc Sc9 1 0.67343048 0.37464131 0.70121084 1.0
Sc Sc10 1 0.32656952 0.02778036 0.70121084 1.0
Sc Sc11 1 0.67343048 0.97221964 0.29878916 1.0
Ga Ga12 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni14 1 0.35072675 1.00000000 0.35072675 1.0
Ni Ni15 1 0.64927325 0.00000000 0.64927325 1.0
Ni Ni16 1 0.12699855 0.62699855 0.50000000 1.0
Ni Ni17 1 0.87300145 0.37300145 0.50000000 1.0
