Navigation

HEAS Data Platform · Materials Science Database

Sc8Cr9Re3Si16

High-Entropy Materials HEA

MP-ID: mp-3321089 · Space group: C2 (#5)

Basic Information

Formula
Sc8Cr9Re3Si16
MP-ID
mp-3321089
Elements
4
Sites
36
Density
5.7756
g/cm³
Volume
527.76
ų
Cell a
6.5732
Å
Cell b
6.5732
Å
Cell c
12.2147
Å
α Angle
90.01
°
β Angle
89.99
°
γ Angle
90.22
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
7.24 12.2147 31.5 (0,0,1)
13.47 6.5731 16.1 (1,0,0)
14.50 6.1074 6.3 (0,0,2)
15.31 5.7887 100.0 (1,0,1)
15.31 5.7878 50.1 (1,0,-1)
19.06 4.6567 1.2 (1,-1,0)
19.13 4.6392 19.0 (1,1,0)
19.84 4.4746 32.2 (1,0,2)
19.85 4.4738 31.9 (1,0,-2)
20.41 4.3508 15.9 (1,-1,-1)
20.48 4.3369 2.2 (1,1,1)
21.83 4.0716 2.5 (0,0,3)
24.03 3.7035 11.2 (1,-1,2)
24.04 3.7026 11.5 (1,-1,-2)
24.09 3.6943 35.6 (1,1,2)
25.74 3.4616 11.9 (1,0,3)
25.74 3.4610 29.4 (1,0,-3)
27.13 3.2866 11.2 (2,0,0)
28.12 3.1738 14.5 (2,0,1)
28.12 3.1736 4.3 (2,0,-1)
29.13 3.0656 24.2 (1,-1,3)
29.14 3.0648 5.5 (1,-1,-3)
29.18 3.0602 13.3 (1,1,3)
29.25 3.0537 13.3 (0,0,4)
Get direct link

Energy Properties

Formation Energy/atom
-0.56580
eV/atom
Energy/atom
-15.13414
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1341
eV/atom
Volume/atom
14.66
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
12.9607
μB
Mag. Ordering
FiM
Mag. Sites
18
Magnetization/Volume
0.024560
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
0.4854
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.305%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2163
smaller = more stable mixing
VEC
4.528
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-42.470
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9005
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3321089
Reference Citation

The crystal structure and related material properties of Sc8Cr9Re3Si16 were obtained from the Materials Project database (MP-ID: mp-3321089, 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_Sc8Cr9Re3Si16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57318930
_cell_length_b   6.57318930
_cell_length_c   12.21473054
_cell_angle_alpha   90.01072152
_cell_angle_beta   89.98927848
_cell_angle_gamma   90.21566769
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Cr9Re3Si16
_chemical_formula_sum   'Sc8 Cr9 Re3 Si16'
_cell_volume   527.75587725
_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  0.00341447  0.66412227  0.02878976  1.0
  Sc  Sc1  1  0.99438851  0.33437006  0.52990734  1.0
  Sc  Sc2  1  0.33437006  0.99438851  0.47009266  1.0
  Sc  Sc3  1  0.16172329  0.49600558  0.77929765  1.0
  Sc  Sc4  1  0.83846176  0.50218374  0.28030263  1.0
  Sc  Sc5  1  0.49600558  0.16172329  0.22070235  1.0
  Sc  Sc6  1  0.50218374  0.83846176  0.71969737  1.0
  Sc  Sc7  1  0.66412227  0.00341447  0.97121024  1.0
  Cr  Cr8  1  0.66839826  0.66839826  0.50000000  1.0
  Cr  Cr9  1  0.00459129  0.82734938  0.62519777  1.0
  Cr  Cr10  1  0.98989700  0.17202926  0.12733031  1.0
  Cr  Cr11  1  0.82734938  0.00459129  0.37480223  1.0
  Cr  Cr12  1  0.33098504  0.49263262  0.37819514  1.0
  Cr  Cr13  1  0.67638930  0.51072043  0.88093455  1.0
  Cr  Cr14  1  0.49263262  0.33098504  0.62180486  1.0
  Cr  Cr15  1  0.51072043  0.67638930  0.11906545  1.0
  Cr  Cr16  1  0.17202926  0.98989700  0.87266969  1.0
  Re  Re17  1  0.16795850  0.83366236  0.24877772  1.0
  Re  Re18  1  0.33297749  0.33297749  0.00000000  1.0
  Re  Re19  1  0.83366236  0.16795850  0.75122228  1.0
  Si  Si20  1  0.03574253  0.71078552  0.43507147  1.0
  Si  Si21  1  0.61994911  0.29764743  0.43299543  1.0
  Si  Si22  1  0.38017378  0.70008258  0.93005773  1.0
  Si  Si23  1  0.19910542  0.12217110  0.68203329  1.0
  Si  Si24  1  0.29764743  0.61994911  0.56700457  1.0
  Si  Si25  1  0.70008258  0.38017378  0.06994227  1.0
  Si  Si26  1  0.80002289  0.87811811  0.18310768  1.0
  Si  Si27  1  0.12217110  0.19910542  0.31796671  1.0
  Si  Si28  1  0.96789262  0.28505109  0.93566045  1.0
  Si  Si29  1  0.71078552  0.03574253  0.56492853  1.0
  Si  Si30  1  0.21706801  0.46785785  0.18553059  1.0
  Si  Si31  1  0.78308169  0.53298868  0.68687208  1.0
  Si  Si32  1  0.46785785  0.21706801  0.81446941  1.0
  Si  Si33  1  0.53298868  0.78308169  0.31312792  1.0
  Si  Si34  1  0.28505109  0.96789262  0.06433955  1.0
  Si  Si35  1  0.87811811  0.80002289  0.81689232  1.0
Get direct link