Zr5(Sc3Os2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293046 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Zr5(Sc3Os2)2

MP-ID

mp-3293046

Elements

Sites

Density

8.1764

g/cm³

Volume

603.90

Å³

Cell a

9.4907

Cell b

9.4907

Cell c

9.4875

α Angle

60.01

β Angle

60.01

γ Angle

59.90

Space Group

Imm2

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
11.42	7.7498	1.2	(1,1,1)
11.43	7.7435	2.6	(1,0,0)
13.21	6.7046	2.3	(1,0,1)
21.97	4.0451	1.9	(2,1,2)
21.99	4.0424	1.6	(2,0,1)
22.95	3.8749	41.5	(2,2,2)
22.97	3.8718	41.5	(2,0,0)
26.54	3.3586	9.6	(2,2,0)
26.59	3.3523	17.7	(2,0,2)
29.01	3.0784	1.0	(3,1,1)
29.75	3.0029	1.2	(3,2,1)
29.79	2.9995	2.5	(3,1,2)
32.67	2.7411	1.1	(3,3,2)
32.68	2.7400	1.1	(3,1,0)
32.69	2.7391	1.6	(3,2,3)
32.72	2.7369	1.4	(3,0,1)
34.70	2.5852	1.8	(3,3,1)
34.70	2.5850	2.0	(3,2,0)
34.73	2.5833	10.0	(3,3,3)
34.75	2.5814	4.3	(3,1,3)
34.76	2.5812	10.1	(3,0,0)
34.77	2.5802	4.4	(3,0,2)
37.92	2.3727	100.0	(4,2,2)
37.93	2.3719	24.3	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.42478

eV/atom

Energy/atom

-26.69683

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6968

eV/atom

Volume/atom

20.13

Å³

c/a Ratio

0.9997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0526

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0223

J/mol·K

Ω Parameter

0.5082

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.506%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3777

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.123

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9878

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.458

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.400

Related Tasks

Related computation task IDs (1)

aaahfjjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293046

Reference Citation

The crystal structure and related material properties of Zr5(Sc3Os2)2 were obtained from the Materials Project database (MP-ID: mp-3293046, 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_Zr5(Sc3Os2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49065656
_cell_length_b   9.49065670
_cell_length_c   9.48752674
_cell_angle_alpha   60.01090543
_cell_angle_beta   60.01090495
_cell_angle_gamma   59.89753580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5(Sc3Os2)2
_chemical_formula_sum   'Zr10 Sc12 Os8'
_cell_volume   603.89934457
_cell_formula_units_Z   2
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  0.84237259  0.84153558  0.84251896  1.0
  Zr  Zr1  1  0.52690057  0.15744616  0.15782613  1.0
  Zr  Zr2  1  0.15846442  0.15762741  0.52642614  1.0
  Zr  Zr3  1  0.15799490  0.52680783  0.15759864  1.0
  Zr  Zr4  1  0.84237259  0.84153558  0.47357386  1.0
  Zr  Zr5  1  0.84255384  0.47309943  0.84217387  1.0
  Zr  Zr6  1  0.47319217  0.84200510  0.84240136  1.0
  Zr  Zr7  1  0.15846442  0.15762741  0.15748104  1.0
  Zr  Zr8  1  0.19877671  0.80122329  0.19970093  1.0
  Zr  Zr9  1  0.19877671  0.80122329  0.80029907  1.0
  Sc  Sc10  1  0.80139375  0.19860625  0.19880693  1.0
  Sc  Sc11  1  0.80060325  0.80062748  0.19938513  1.0
  Sc  Sc12  1  0.19937252  0.19939675  0.80061487  1.0
  Sc  Sc13  1  0.80139375  0.19860625  0.80119307  1.0
  Sc  Sc14  1  0.38380032  0.38399874  0.38344081  1.0
  Sc  Sc15  1  0.15012221  0.61692944  0.61647517  1.0
  Sc  Sc16  1  0.61624358  0.15208801  0.61583520  1.0
  Sc  Sc17  1  0.61600126  0.61619968  0.15124087  1.0
  Sc  Sc18  1  0.38307056  0.84987779  0.38352483  1.0
  Sc  Sc19  1  0.38380032  0.38399874  0.84875913  1.0
  Sc  Sc20  1  0.84791199  0.38375642  0.38416480  1.0
  Sc  Sc21  1  0.61600126  0.61619968  0.61655919  1.0
  Os  Os22  1  0.49998573  0.50001427  0.00000000  1.0
  Os  Os23  1  0.00027973  0.99972027  0.50000000  1.0
  Os  Os24  1  0.49932482  0.00036436  0.49954602  1.0
  Os  Os25  1  0.99963564  0.50067518  0.50045398  1.0
  Os  Os26  1  0.49932482  0.00036436  0.00076479  1.0
  Os  Os27  1  0.99963564  0.50067518  0.99923521  1.0
  Os  Os28  1  0.49948457  0.50051543  0.50000000  1.0
  Os  Os29  1  0.00274136  0.99725864  1.00000000  1.0

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