Sc5OsWC7

高熵材料 HEA

MP-ID: mp-3295123 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc5OsWC7

MP-ID

mp-3295123

Elements

Sites

Density

6.5329

g/cm³

Volume

173.59

Å³

Cell a

7.8555

Cell b

7.8555

Cell c

3.2602

α Angle

90.00

β Angle

90.00

γ Angle

120.36

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.99	6.8155	100.0	(1,-1,0,0)
13.06	6.7779	22.9	(1,0,-1,0)
22.64	3.9277	28.0	(2,-1,-1,0)
22.77	3.9061	22.9	(1,1,-2,0)
26.15	3.4078	4.0	(2,-2,0,0)
26.30	3.3890	33.5	(2,0,-2,0)
27.36	3.2602	16.7	(0,0,0,1)
30.39	2.9410	25.9	(1,-1,0,1)
30.42	2.9380	10.6	(1,0,-1,1)
34.86	2.5740	34.5	(3,-2,-1,0)
34.94	2.5679	18.6	(1,-3,2,0)
34.94	2.5679	18.6	(3,-1,-2,0)
35.08	2.5578	14.1	(2,1,-3,0)
35.79	2.5086	24.6	(2,-1,-1,1)
35.88	2.5029	65.4	(1,1,-2,1)
38.20	2.3557	53.0	(2,-2,0,1)
38.31	2.3495	29.8	(2,0,-2,1)
39.90	2.2593	6.9	(0,3,-3,0)
39.90	2.2593	6.9	(3,0,-3,0)
44.87	2.0202	15.4	(2,-3,1,1)
44.87	2.0202	15.4	(3,-2,-1,1)
44.94	2.0173	1.7	(1,-3,2,1)
44.94	2.0173	1.7	(3,-1,-2,1)
46.50	1.9530	17.1	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.56153

eV/atom

Energy/atom

-17.05983

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0598

eV/atom

Volume/atom

12.40

Å³

c/a Ratio

0.4150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0695

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0731

J/mol·K

Ω Parameter

0.2990

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.285%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5497

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.824

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295123

Reference Citation

The crystal structure and related material properties of Sc5OsWC7 were obtained from the Materials Project database (MP-ID: mp-3295123, 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

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Raw CIF Data

# generated using pymatgen
data_Sc5OsWC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85550322
_cell_length_b   7.85550478
_cell_length_c   3.26018442
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.36470521
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5OsWC7
_chemical_formula_sum   'Sc5 Os1 W1 C7'
_cell_volume   173.58536659
_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  0.08027681  0.33723253  0.50000000  1.0
  Sc  Sc1  1  0.34220918  0.08515581  0.50000000  1.0
  Sc  Sc2  1  0.50255240  0.49744760  0.00000000  1.0
  Sc  Sc3  1  0.91484419  0.65779082  0.50000000  1.0
  Sc  Sc4  1  0.66276747  0.91972319  0.50000000  1.0
  Os  Os5  1  0.71262337  0.28737663  0.00000000  1.0
  W  W6  1  0.28534484  0.71465516  0.00000000  1.0
  C  C7  1  0.99977722  0.00022278  0.00000000  1.0
  C  C8  1  0.99895885  0.50224824  0.00000000  1.0
  C  C9  1  0.49775176  0.00104115  0.00000000  1.0
  C  C10  1  0.17182883  0.17307687  0.00000000  1.0
  C  C11  1  0.82692313  0.82817117  0.00000000  1.0
  C  C12  1  0.62182214  0.37817786  0.50000000  1.0
  C  C13  1  0.38231982  0.61768018  0.50000000  1.0

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