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Sc3(CuSi)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104960 · Space group: Immm (#71)

Basic Information

Formula
Sc3(CuSi)4
MP-ID
mp-1104960
Elements
3
Sites
11
Density
5.0663
g/cm³
Volume
164.34
ų
Cell a
7.5262
Å
Cell b
7.5262
Å
Cell c
7.5262
Å
α Angle
149.63
°
β Angle
129.76
°
γ Angle
59.84
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.57 6.5231 44.6 (1,1,-1)
15.44 5.7383 1.5 (0,1,-1)
23.57 3.7743 11.3 (1,0,-1)
24.77 3.5951 3.6 (1,2,-2)
26.56 3.3554 6.5 (1,-1,0)
27.34 3.2616 2.5 (2,2,-2)
27.93 3.1948 2.6 (1,-1,1)
29.95 2.9838 12.6 (2,0,-1)
30.61 2.9210 33.6 (2,1,-2)
31.17 2.8692 5.2 (0,2,-2)
36.86 2.4385 100.0 (2,-1,0)
37.22 2.4156 26.8 (2,3,-3)
38.49 2.3388 70.2 (3,1,-2)
41.50 2.1759 20.7 (3,2,-3)
41.53 2.1744 34.3 (3,3,-3)
41.91 2.1558 51.4 (3,0,-1)
43.03 2.1020 2.2 (1,-2,2)
46.04 1.9714 52.8 (1,-1,-1)
47.54 1.9128 47.4 (0,3,-3)
48.22 1.8871 3.8 (2,0,-2)
48.58 1.8739 13.4 (2,-2,1)
49.98 1.8247 1.6 (4,2,-3)
50.69 1.8011 21.4 (1,-3,2)
50.77 1.7984 24.3 (4,1,-2)
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Energy Properties

Formation Energy/atom
-0.64547
eV/atom
Energy/atom
-10.88890
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.8889
eV/atom
Volume/atom
14.94
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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.364
Element Family
3d-TM
Solute Fraction
0.636
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0901
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0628
J/mol·K
Ω Parameter
0.3571
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.661%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2405
smaller = more stable mixing
VEC
6.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.654
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9922
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.608
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.364

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104960
Reference Citation

The crystal structure and related material properties of Sc3(CuSi)4 were obtained from the Materials Project database (MP-ID: mp-1104960, 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_Sc3(CuSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52622278
_cell_length_b   7.52622278
_cell_length_c   7.52622278
_cell_angle_alpha   149.62927856
_cell_angle_beta   129.76342301
_cell_angle_gamma   59.84166975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3(CuSi)4
_chemical_formula_sum   'Sc3 Cu4 Si4'
_cell_volume   164.33866262
_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  0.37353171  0.87353171  0.50000000  1.0
  Sc  Sc1  1  0.62646829  0.12646829  0.50000000  1.0
  Sc  Sc2  1  0.00000000  -0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.63459389  0.32836089  0.30623400  1.0
  Cu  Cu4  1  0.36540611  0.67163911  0.69376600  1.0
  Cu  Cu5  1  0.02212789  0.32836089  0.69376600  1.0
  Cu  Cu6  1  0.97787211  0.67163911  0.30623400  1.0
  Si  Si7  1  0.21701060  0.21701060  0.00000000  1.0
  Si  Si8  1  0.78298940  0.78298940  0.00000000  1.0
  Si  Si9  1  0.68719886  0.50000000  0.18719886  1.0
  Si  Si10  1  0.31280114  0.50000000  0.81280114  1.0
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