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Sc5Si3

Traditional Materials TRA

MP-ID: mp-7822 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sc5Si3
MP-ID
mp-7822
Elements
2
Sites
16
Density
3.2528
g/cm³
Volume
315.52
ų
Cell a
7.8950
Å
Cell b
7.8950
Å
Cell c
5.8451
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.95 6.8373 3.8 (1,0,-1,0)
26.07 3.4186 9.1 (2,0,-2,0)
27.26 3.2714 3.4 (2,-1,-1,1)
30.59 2.9226 16.0 (0,0,0,2)
33.34 2.6874 26.4 (1,0,-1,2)
34.71 2.5843 18.7 (3,-1,-2,0)
34.71 2.5843 18.7 (2,-3,1,0)
38.07 2.3636 100.0 (3,-1,-2,1)
38.32 2.3489 81.3 (2,-1,-1,2)
39.54 2.2791 38.9 (3,0,-3,0)
40.61 2.2215 4.5 (2,0,-2,2)
47.97 1.8963 1.7 (4,-1,-3,0)
48.69 1.8700 5.2 (4,-2,-2,1)
50.60 1.8038 3.8 (4,-1,-3,1)
50.60 1.8038 1.9 (3,-4,1,1)
53.62 1.7093 2.1 (4,0,-4,0)
56.24 1.6357 12.1 (4,-2,-2,2)
56.24 1.6357 6.0 (2,-4,2,2)
57.97 1.5908 2.2 (4,-1,-3,2)
57.97 1.5908 1.1 (3,-4,1,2)
59.41 1.5558 24.5 (3,-1,-2,3)
61.18 1.5150 1.6 (5,-2,-3,1)
61.18 1.5150 7.9 (5,-3,-2,1)
62.22 1.4920 3.2 (5,-1,-4,0)
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Energy Properties

Formation Energy/atom
-0.79779
eV/atom
Energy/atom
-11.21201
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.2120
eV/atom
Volume/atom
19.72
ų
c/a Ratio
0.7404

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
87.764
GPa
GVRH
72.307
GPa
Young's Modulus E
170.184
GPa
Poisson Ratio ν
0.177
Pugh Ratio K/G
1.214
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.083
Lame λ
39.559
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.375

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.679
Family
Binary Alloy
Matrix Element
Sc · 0.625

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7822
Reference Citation

The crystal structure and related material properties of Sc5Si3 were obtained from the Materials Project database (MP-ID: mp-7822, 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_Sc5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89501718
_cell_length_b   7.89501607
_cell_length_c   5.84513224
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Si3
_chemical_formula_sum   'Sc10 Si6'
_cell_volume   315.52304706
_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  -0.00000000  0.75845423  0.75000000  1.0
  Sc  Sc1  1  0.00000000  0.24154577  0.25000000  1.0
  Sc  Sc2  1  0.75845423  0.75845423  0.25000000  1.0
  Sc  Sc3  1  0.75845423  0.00000000  0.75000000  1.0
  Sc  Sc4  1  0.24154577  0.24154577  0.75000000  1.0
  Sc  Sc5  1  0.24154577  -0.00000000  0.25000000  1.0
  Sc  Sc6  1  0.33333300  0.66666700  0.50000000  1.0
  Sc  Sc7  1  0.66666700  0.33333300  -0.00000000  1.0
  Sc  Sc8  1  0.66666700  0.33333300  0.50000000  1.0
  Sc  Sc9  1  0.33333300  0.66666700  -0.00000000  1.0
  Si  Si10  1  0.39468113  -0.00000000  0.75000000  1.0
  Si  Si11  1  0.39468113  0.39468113  0.25000000  1.0
  Si  Si12  1  -0.00000000  0.60531887  0.25000000  1.0
  Si  Si13  1  0.00000000  0.39468113  0.75000000  1.0
  Si  Si14  1  0.60531887  0.60531887  0.75000000  1.0
  Si  Si15  1  0.60531887  0.00000000  0.25000000  1.0
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