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Sc10Ga3Si2Se

High-Entropy Materials HEA

MP-ID: mp-3291829 · Space group: Amm2 (#38)

Basic Information

Formula
Sc10Ga3Si2Se
MP-ID
mp-3291829
Elements
4
Sites
16
Density
4.0561
g/cm³
Volume
325.00
ų
Cell a
7.9635
Å
Cell b
7.9474
Å
Cell c
5.9335
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.07
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
12.84 6.8920 26.1 (1,-1,0)
14.93 5.9335 9.9 (0,0,1)
19.74 4.4966 3.0 (1,-1,1)
19.76 4.4928 5.5 (0,1,1)
22.33 3.9818 2.1 (2,-1,0)
22.37 3.9737 10.6 (1,-2,0)
25.85 3.4460 1.0 (2,-2,0)
26.97 3.3063 11.0 (2,-1,1)
27.01 3.3017 11.1 (1,-2,1)
29.99 2.9799 7.1 (2,-2,1)
30.12 2.9668 49.9 (0,0,2)
32.87 2.7250 7.1 (1,-1,2)
32.88 2.7241 12.9 (0,1,2)
34.41 2.6064 9.8 (3,-2,0)
34.46 2.6027 14.4 (2,-3,0)
34.49 2.6004 24.0 (1,-3,0)
37.70 2.3863 71.0 (3,-2,1)
37.74 2.3834 75.4 (2,-3,1)
37.77 2.3817 41.8 (1,-3,1)
37.82 2.3790 39.8 (2,-1,2)
37.84 2.3773 100.0 (1,-2,2)
39.21 2.2973 45.0 (3,-3,0)
39.30 2.2927 26.2 (0,3,0)
40.11 2.2483 13.4 (2,-2,2)
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Energy Properties

Formation Energy/atom
-0.79505
eV/atom
Energy/atom
-12.05582
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.0558
eV/atom
Volume/atom
20.31
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.2595
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000800
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.625
Element Family
3d-TM
Solute Fraction
0.375
Interstitial Fraction
0.125

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0408
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6535
J/mol·K
Ω Parameter
0.4806
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.468%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3343
smaller = more stable mixing
VEC
3.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.790
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7508
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291829
Reference Citation

The crystal structure and related material properties of Sc10Ga3Si2Se were obtained from the Materials Project database (MP-ID: mp-3291829, 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_Sc10Ga3Si2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96352413
_cell_length_b   7.94742949
_cell_length_c   5.93351610
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.06701776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc10Ga3Si2Se
_chemical_formula_sum   'Sc10 Ga3 Si2 Se1'
_cell_volume   324.99827692
_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  0.32979443  0.66206276  0.99587438  1.0
  Sc  Sc1  1  0.66773267  0.33793724  0.50412562  1.0
  Sc  Sc2  1  0.66773267  0.33793724  0.99587438  1.0
  Sc  Sc3  1  0.32979443  0.66206276  0.50412562  1.0
  Sc  Sc4  1  0.23463293  0.00000000  0.25000000  1.0
  Sc  Sc5  1  0.23910498  0.24173386  0.75000000  1.0
  Sc  Sc6  1  0.99737012  0.75826614  0.75000000  1.0
  Sc  Sc7  1  0.00694139  0.24463697  0.25000000  1.0
  Sc  Sc8  1  0.76230442  0.75536303  0.25000000  1.0
  Sc  Sc9  1  0.76128015  1.00000000  0.75000000  1.0
  Ga  Ga10  1  0.00027431  0.60115355  0.25000000  1.0
  Ga  Ga11  1  0.39911977  0.39884645  0.25000000  1.0
  Ga  Ga12  1  0.39344393  1.00000000  0.75000000  1.0
  Si  Si13  1  0.60303881  0.60682769  0.75000000  1.0
  Si  Si14  1  0.99621212  0.39317231  0.75000000  1.0
  Se  Se15  1  0.61122188  0.00000000  0.25000000  1.0
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