HfSc4Sn3Ru8

高熵材料 HEA

MP-ID: mp-3295858 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

HfSc4Sn3Ru8

MP-ID

mp-3295858

Elements

Sites

Density

9.6692

g/cm³

Volume

261.55

Å³

Cell a

6.4178

Cell b

4.5124

Cell c

9.0317

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

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
9.79	9.0317	1.9	(0,0,1)
24.10	3.6932	9.7	(1,0,-2)
24.10	3.6932	9.7	(1,0,2)
24.11	3.6913	19.5	(1,1,0)
27.95	3.1920	1.3	(0,1,2)
39.83	2.2630	100.0	(2,1,-2)
39.83	2.2630	100.0	(2,1,2)
39.93	2.2579	49.6	(0,0,4)
39.96	2.2562	49.6	(0,2,0)
47.00	1.9333	1.9	(3,0,-2)
47.00	1.9333	1.9	(3,0,2)
47.01	1.9330	3.6	(3,1,0)
47.19	1.9262	3.7	(1,1,-4)
47.19	1.9262	3.7	(1,1,4)
47.21	1.9254	3.6	(1,2,-2)
47.21	1.9254	3.6	(1,2,2)
57.43	1.6044	16.8	(4,0,0)
57.77	1.5960	33.1	(0,2,4)
63.34	1.4684	1.6	(3,1,-4)
63.34	1.4684	1.6	(3,1,4)
63.35	1.4681	1.6	(3,2,-2)
63.35	1.4681	1.6	(3,2,2)
63.53	1.4645	1.6	(1,3,0)
72.24	1.3079	8.4	(4,0,-4)

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Energy Properties

Formation Energy/atom

-0.59263

eV/atom

Energy/atom

-23.61639

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6164

eV/atom

Volume/atom

16.35

Å³

c/a Ratio

1.4073

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.6416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3754

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.717

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295858

Reference Citation

The crystal structure and related material properties of HfSc4Sn3Ru8 were obtained from the Materials Project database (MP-ID: mp-3295858, 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_HfSc4Sn3Ru8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41777171
_cell_length_b   4.51240875
_cell_length_c   9.03167167
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00004321
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc4Sn3Ru8
_chemical_formula_sum   'Hf1 Sc4 Sn3 Ru8'
_cell_volume   261.55368228
_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
  Hf  Hf0  1  0.24999534  0.75000000  0.87500128  1.0
  Sc  Sc1  1  0.25000437  0.25000000  0.13174215  1.0
  Sc  Sc2  1  0.75000523  0.75000000  0.37498363  1.0
  Sc  Sc3  1  0.24999971  0.25000000  0.61824875  1.0
  Sc  Sc4  1  0.74999291  0.75000000  0.87502779  1.0
  Sn  Sn5  1  0.75000204  0.25000000  0.12384189  1.0
  Sn  Sn6  1  0.25000374  0.75000000  0.37500843  1.0
  Sn  Sn7  1  0.74999901  0.25000000  0.62615125  1.0
  Ru  Ru8  1  0.49927093  0.75000000  0.12271106  1.0
  Ru  Ru9  1  0.00073261  0.75000000  0.12270958  1.0
  Ru  Ru10  1  0.50327002  0.25000000  0.37498753  1.0
  Ru  Ru11  1  0.99673819  0.25000000  0.37498708  1.0
  Ru  Ru12  1  0.00070468  0.75000000  0.62729560  1.0
  Ru  Ru13  1  0.49929012  0.75000000  0.62729825  1.0
  Ru  Ru14  1  0.00404058  0.25000000  0.87500430  1.0
  Ru  Ru15  1  0.49595453  0.25000000  0.87500443  1.0

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