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ScGa2Ni

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11401 · Space group: Cmcm (#63)

Basic Information

Formula
ScGa2Ni
MP-ID
mp-11401
Elements
3
Sites
8
Density
6.5916
g/cm³
Volume
122.48
ų
Cell a
4.0139
Å
Cell b
5.1573
Å
Cell c
6.4231
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
112.90
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.68 4.7507 43.1 (0,1,0)
23.29 3.8195 32.3 (0,1,1)
24.07 3.6975 11.0 (1,-1,0)
24.07 3.6974 11.1 (1,0,0)
36.13 2.4864 21.3 (1,-2,0)
36.13 2.4863 21.3 (1,1,0)
37.08 2.4247 97.0 (1,-1,2)
37.08 2.4246 97.1 (1,0,2)
37.88 2.3753 38.5 (0,2,0)
38.84 2.3187 59.6 (1,-2,1)
38.84 2.3186 29.8 (1,1,1)
38.84 2.3186 29.8 (1,1,-1)
40.49 2.2279 55.2 (0,2,1)
45.18 2.0069 100.0 (2,-1,0)
46.17 1.9660 57.9 (1,-2,2)
46.17 1.9660 57.8 (1,1,2)
46.53 1.9520 40.3 (0,1,3)
47.62 1.9097 43.4 (0,2,2)
49.17 1.8528 42.6 (1,-1,3)
49.17 1.8528 42.6 (1,0,3)
49.29 1.8488 3.4 (2,-2,0)
49.29 1.8487 3.4 (2,0,0)
51.43 1.7766 4.0 (2,-2,1)
51.43 1.7766 4.0 (2,0,1)
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Energy Properties

Formation Energy/atom
-0.64665
eV/atom
Energy/atom
-5.18885
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2471
eV/atom
Volume/atom
15.31
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
101.551
GPa
GVRH
60.478
GPa
Young's Modulus E
151.382
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.679
Vickers Hardness Est.
9.020
GPa
Ductility
Ductile
Anisotropy
0.701
Lame λ
61.232
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.2672
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.085%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2132
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.549
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7010
Homogeneous Poisson ν
0.2520
Debye Temperature
403.2
K
Sound Velocity
3,363.4
m/s
Homogeneity
0.2520

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11401
Reference Citation

The crystal structure and related material properties of ScGa2Ni were obtained from the Materials Project database (MP-ID: mp-11401, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ScGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01386381
_cell_length_b   5.15724580
_cell_length_c   6.42311583
_cell_angle_alpha   90.00000048
_cell_angle_beta   89.99999691
_cell_angle_gamma   112.90341068
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Ni
_chemical_formula_sum   'Sc2 Ga4 Ni2'
_cell_volume   122.47920119
_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  0.07493679  0.14985572  0.25000000  1.0
  Sc  Sc1  1  0.92506154  0.85014146  0.75000000  1.0
  Ga  Ga2  1  0.36206489  0.72398685  0.44943590  1.0
  Ga  Ga3  1  0.63793915  0.27602074  0.55050191  1.0
  Ga  Ga4  1  0.63793916  0.27602073  0.94949809  1.0
  Ga  Ga5  1  0.36206485  0.72398687  0.05056411  1.0
  Ni  Ni6  1  0.79332335  0.58667812  0.25000003  1.0
  Ni  Ni7  1  0.20667026  0.41330950  0.74999997  1.0
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