Sc2CoOs

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867110 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc2CoOs

MP-ID

mp-867110

Elements

Sites

Density

8.8738

g/cm³

Volume

63.45

Å³

Cell a

4.4770

Cell b

4.4770

Cell c

4.4770

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
24.35	3.6554	32.8	(1,1,1)
28.19	3.1657	28.3	(1,1,0)
40.29	2.2385	100.0	(2,1,1)
47.64	1.9090	17.5	(2,2,1)
49.90	1.8277	8.4	(2,2,2)
58.29	1.5829	16.3	(2,2,0)
64.11	1.4525	7.6	(3,1,1)
65.99	1.4157	11.2	(3,2,1)
73.24	1.2924	32.4	(3,3,2)
78.50	1.2185	5.9	(3,3,3)
87.07	1.1192	10.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.36937

eV/atom

Energy/atom

-8.12580

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5944

eV/atom

Volume/atom

15.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

137.844

GPa

G_VRH

64.672

GPa

Young's Modulus E

167.777

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.131

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.012

Lame λ

94.729

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

0.4308

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.223%

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

-43.651

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciacu aaadwoet aaaehocd aaaetfdw aaafxfel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867110

Reference Citation

The crystal structure and related material properties of Sc2CoOs were obtained from the Materials Project database (MP-ID: mp-867110, 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_Sc2CoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47696665
_cell_length_b   4.47696665
_cell_length_c   4.47696665
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoOs
_chemical_formula_sum   'Sc2 Co1 Os1'
_cell_volume   63.45072385
_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  0.50000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.24999900  0.24999900  0.24999900  1.0
  Os  Os3  1  0.75000000  0.75000000  0.75000000  1.0

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