Sc2CoRu

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867761 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc2CoRu

MP-ID

mp-867761

Elements

Sites

Density

6.6045

g/cm³

Volume

62.83

Å³

Cell a

4.4624

Cell b

4.4624

Cell c

4.4624

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
24.43	3.6436	6.7	(1,1,1)
28.28	3.1554	11.7	(1,1,0)
40.43	2.2312	100.0	(2,1,1)
47.80	1.9028	3.4	(2,2,1)
50.07	1.8218	3.4	(2,2,2)
58.50	1.5777	15.8	(2,2,0)
64.35	1.4478	1.5	(3,2,2)
66.23	1.4112	4.4	(3,2,1)
73.52	1.2882	30.6	(3,3,2)
78.80	1.2145	1.1	(3,3,3)
87.42	1.1156	9.6	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.47130

eV/atom

Energy/atom

-7.73949

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7744

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0020

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

135.073

GPa

G_VRH

59.335

GPa

Young's Modulus E

155.269

GPa

Poisson Ratio ν

0.308

Pugh Ratio K/G

2.276

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.157

Lame λ

95.516

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3804

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.361%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3583

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.463

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacibbj aaadwjpj aaaehjsm aaaescos aaafjcxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867761

Reference Citation

The crystal structure and related material properties of Sc2CoRu were obtained from the Materials Project database (MP-ID: mp-867761, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sc2CoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46243370
_cell_length_b   4.46243370
_cell_length_c   4.46243370
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoRu
_chemical_formula_sum   'Sc2 Co1 Ru1'
_cell_volume   62.83481378
_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
  Sc  Sc1  1  0.49999900  0.49999900  0.49999900  1.0
  Co  Co2  1  0.25000000  0.25000000  0.25000000  1.0
  Ru  Ru3  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link