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Sc4C3

Elasticity Data ELA

MP-ID: mp-15661 · Space group: I-43d (#220)

Basic Information

Formula
Sc4C3
MP-ID
mp-15661
Elements
2
Sites
14
Density
3.8183
g/cm³
Volume
187.75
ų
Cell a
6.2479
Å
Cell b
6.2479
Å
Cell c
6.2479
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43d
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic 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
30.35 2.9453 23.6 (2,0,-1)
30.35 2.9453 2.1 (1,1,-2)
35.18 2.5507 91.2 (2,0,0)
39.50 2.2814 100.0 (2,1,-1)
39.50 2.2814 9.1 (2,1,-2)
47.13 1.9281 21.5 (1,-3,0)
47.13 1.9281 21.5 (3,0,-2)
50.61 1.8036 1.9 (2,-2,-2)
50.61 1.8036 3.8 (2,2,-2)
60.16 1.5381 12.8 (4,-2,-1)
60.16 1.5381 6.4 (4,-1,-2)
63.13 1.4726 8.9 (4,-2,0)
63.13 1.4726 4.4 (4,0,-2)
66.03 1.4149 31.9 (3,-2,2)
66.03 1.4149 12.5 (4,-1,-3)
71.65 1.3172 2.6 (2,-4,-1)
71.65 1.3172 14.9 (3,2,-1)
71.65 1.3172 3.5 (4,1,-2)
77.08 1.2373 2.2 (5,-2,-1)
77.08 1.2373 1.3 (4,1,-4)
82.40 1.1703 4.2 (2,-5,0)
82.40 1.1703 6.1 (3,2,0)
82.40 1.1703 1.3 (4,2,-3)
85.04 1.1407 1.5 (4,-2,-4)
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Energy Properties

Formation Energy/atom
-0.62389
eV/atom
Energy/atom
-11.40041
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.4004
eV/atom
Volume/atom
13.41
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.329
eV
Direct Gap
Yes
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
113.058
GPa
GVRH
68.134
GPa
Young's Modulus E
170.210
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.659
Vickers Hardness Est.
10.068
GPa
Ductility
Ductile
Anisotropy
0.060
Lame λ
67.635
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.429

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0600
Homogeneous Poisson ν
0.2490
Debye Temperature
587.4
K
Sound Velocity
4,689.2
m/s
Homogeneity
0.2490

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15661
Reference Citation

The crystal structure and related material properties of Sc4C3 were obtained from the Materials Project database (MP-ID: mp-15661, 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_Sc4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24784940
_cell_length_b   6.24784995
_cell_length_c   6.24784912
_cell_angle_alpha   109.47121454
_cell_angle_beta   109.47121638
_cell_angle_gamma   109.47122788
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4C3
_chemical_formula_sum   'Sc8 C6'
_cell_volume   187.74561495
_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  0.40113149  0.50000000  -0.00000000  1.0
  Sc  Sc1  1  0.59886851  0.59886851  0.59886851  1.0
  Sc  Sc2  1  0.50000000  -0.00000000  0.40113149  1.0
  Sc  Sc3  1  0.00000000  0.40113149  0.50000000  1.0
  Sc  Sc4  1  0.50000000  -0.00000000  0.90113149  1.0
  Sc  Sc5  1  0.00000000  0.90113149  0.50000000  1.0
  Sc  Sc6  1  0.90113149  0.50000000  -0.00000000  1.0
  Sc  Sc7  1  0.09886851  0.09886851  0.09886851  1.0
  C  C8  1  0.75000000  0.87500000  0.12500000  1.0
  C  C9  1  0.62500000  0.37500000  0.25000000  1.0
  C  C10  1  0.87500000  0.12500000  0.75000000  1.0
  C  C11  1  0.12500000  0.75000000  0.87500000  1.0
  C  C12  1  0.37500000  0.25000000  0.62500000  1.0
  C  C13  1  0.25000000  0.62500000  0.37500000  1.0
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