ScCo3C

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10270 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ScCo3C

MP-ID

mp-10270

Elements

Sites

Density

7.1818

g/cm³

Volume

54.05

Å³

Cell a

3.7809

Cell b

3.7810

Cell c

3.7810

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
23.53	3.7810	4.0	(0,1,0)
23.53	3.7809	2.0	(1,0,0)
41.36	2.1829	100.0	(1,1,1)
48.13	1.8905	36.9	(0,2,0)
48.13	1.8904	18.4	(2,0,0)
70.44	1.3368	10.5	(0,2,2)
70.44	1.3368	21.1	(2,2,0)
85.10	1.1400	21.1	(1,3,1)
85.10	1.1400	10.5	(3,1,1)
89.87	1.0915	10.7	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.14659

eV/atom

Energy/atom

-12.35627

eV/atom

Energy above Hull

0.1030

eV/atom

Uncorrected Energy

-12.3563

eV/atom

Volume/atom

10.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

208.929

GPa

G_VRH

96.179

GPa

Young's Modulus E

250.152

GPa

Poisson Ratio ν

0.300

Pugh Ratio K/G

2.172

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.295

Lame λ

144.810

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3781

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.123

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmqgj aaadsrox aaaeimyi aaaeutps aaafiiaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10270

Reference Citation

The crystal structure and related material properties of ScCo3C were obtained from the Materials Project database (MP-ID: mp-10270, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ScCo3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78085852
_cell_length_b   3.78097813
_cell_length_c   3.78097813
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo3C
_chemical_formula_sum   'Sc1 Co3 C1'
_cell_volume   54.05038067
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Co  Co1  1  -0.00000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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