Zr7Sc15Os8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294509 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Zr7Sc15Os8

MP-ID

mp-3294509

Elements

Sites

Density

7.8246

g/cm³

Volume

601.59

Å³

Cell a

9.4536

Cell b

9.4536

Cell c

9.4536

α Angle

60.31

β Angle

60.31

γ Angle

60.31

Space Group

R3m

Point Group

Crystal System

Trigonal

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
11.42	7.7488	1.2	(1,0,0)
11.49	7.7008	1.2	(1,1,1)
13.21	6.7002	4.2	(1,1,0)
18.77	4.7267	1.2	(2,1,1)
21.95	4.0490	1.8	(1,1,-1)
22.07	4.0284	1.5	(2,2,1)
22.95	3.8744	100.0	(2,0,0)
23.10	3.8504	29.0	(2,2,2)
26.61	3.3501	31.9	(2,2,0)
28.98	3.0811	1.6	(2,-1,0)
29.07	3.0720	1.2	(3,1,1)
29.76	3.0020	2.4	(2,-1,1)
29.76	3.0020	1.2	(2,1,-1)
29.87	2.9908	1.9	(3,2,1)
32.66	2.7418	1.7	(2,-1,-1)
32.71	2.7375	1.6	(3,1,0)
32.87	2.7247	1.0	(3,3,2)
34.73	2.5829	6.2	(2,-1,2)
34.73	2.5829	12.4	(3,0,0)
34.78	2.5793	5.4	(3,2,0)
34.86	2.5740	2.6	(3,3,1)
34.95	2.5669	5.0	(3,3,3)
37.89	2.3744	93.6	(2,0,-2)
38.08	2.3634	95.9	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.42784

eV/atom

Energy/atom

-25.56476

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.5648

eV/atom

Volume/atom

20.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4747

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0386

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6350

J/mol·K

Ω Parameter

0.4941

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3759

smaller = more stable mixing

VEC

4.567

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.933

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9454

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (1)

aaahflnx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294509

Reference Citation

The crystal structure and related material properties of Zr7Sc15Os8 were obtained from the Materials Project database (MP-ID: mp-3294509, 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_Zr7Sc15Os8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45359214
_cell_length_b   9.45359237
_cell_length_c   9.45359253
_cell_angle_alpha   60.30887673
_cell_angle_beta   60.30887386
_cell_angle_gamma   60.30887636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Sc15Os8
_chemical_formula_sum   'Zr7 Sc15 Os8'
_cell_volume   601.58975846
_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
  Zr  Zr0  1  0.84366604  0.84366604  0.84366604  1.0
  Zr  Zr1  1  0.52962173  0.15615024  0.15615024  1.0
  Zr  Zr2  1  0.15615024  0.15615024  0.52962173  1.0
  Zr  Zr3  1  0.15615024  0.52962173  0.15615024  1.0
  Zr  Zr4  1  0.84437513  0.84437513  0.46999098  1.0
  Zr  Zr5  1  0.84437513  0.46999098  0.84437513  1.0
  Zr  Zr6  1  0.46999098  0.84437513  0.84437513  1.0
  Sc  Sc7  1  0.15595713  0.15595713  0.15595713  1.0
  Sc  Sc8  1  0.19774541  0.80145108  0.19774541  1.0
  Sc  Sc9  1  0.19919412  0.80112164  0.80112164  1.0
  Sc  Sc10  1  0.80145108  0.19774541  0.19774541  1.0
  Sc  Sc11  1  0.80112164  0.80112164  0.19919412  1.0
  Sc  Sc12  1  0.19774541  0.19774541  0.80145108  1.0
  Sc  Sc13  1  0.80112164  0.19919412  0.80112164  1.0
  Sc  Sc14  1  0.38317184  0.38317184  0.38317184  1.0
  Sc  Sc15  1  0.15042010  0.61669535  0.61669535  1.0
  Sc  Sc16  1  0.61669535  0.15042010  0.61669535  1.0
  Sc  Sc17  1  0.61669535  0.61669535  0.15042010  1.0
  Sc  Sc18  1  0.38208642  0.85136562  0.38208642  1.0
  Sc  Sc19  1  0.38208642  0.38208642  0.85136562  1.0
  Sc  Sc20  1  0.85136562  0.38208642  0.38208642  1.0
  Sc  Sc21  1  0.61719018  0.61719018  0.61719018  1.0
  Os  Os22  1  0.49997939  0.49997939  0.00075562  1.0
  Os  Os23  1  0.99860467  0.99860467  0.50373574  1.0
  Os  Os24  1  0.49997939  0.00075562  0.49997939  1.0
  Os  Os25  1  0.00075562  0.49997939  0.49997939  1.0
  Os  Os26  1  0.50373574  0.99860467  0.99860467  1.0
  Os  Os27  1  0.99860467  0.50373574  0.99860467  1.0
  Os  Os28  1  0.50043061  0.50043061  0.50043061  1.0
  Os  Os29  1  0.99953473  0.99953473  0.99953473  1.0

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