Y6OsO12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296730 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Y6OsO12

MP-ID

mp-3296730

Elements

Sites

Density

5.9317

g/cm³

Volume

256.33

Å³

Cell a

6.4354

Cell b

6.4354

Cell c

6.4354

α Angle

98.67

β Angle

98.67

γ Angle

98.67

Space Group

R-3

Point Group

-3

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
14.15	6.2610	14.7	(1,0,0)
18.17	4.8813	1.7	(1,0,-1)
21.78	4.0800	23.5	(1,1,0)
23.10	3.8496	16.2	(1,1,-1)
28.51	3.1305	1.7	(2,0,0)
28.75	3.1056	45.8	(1,1,1)
29.55	3.0227	100.0	(2,0,-1)
29.55	3.0227	51.2	(2,-1,0)
31.75	2.8182	5.5	(2,-1,-1)
34.02	2.6351	18.1	(2,1,-1)
34.02	2.6351	35.8	(2,-1,1)
34.22	2.6202	4.6	(2,1,0)
39.63	2.2740	1.3	(2,1,-2)
39.63	2.2740	2.7	(2,-1,-2)
43.19	2.0945	8.7	(3,0,-1)
43.36	2.0870	11.1	(2,2,-1)
44.41	2.0400	6.6	(2,2,0)
47.37	1.9190	2.8	(3,1,-1)
47.91	1.8989	2.2	(3,0,-2)
48.36	1.8823	15.2	(3,1,0)
48.36	1.8823	30.5	(3,0,1)
49.40	1.8450	44.1	(3,-1,-2)
50.13	1.8197	4.4	(2,2,1)
51.00	1.7906	4.2	(3,1,-2)

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Energy Properties

Formation Energy/atom

-3.34275

eV/atom

Energy/atom

-16.31839

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3184

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

1.8907

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.606%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0247

smaller = more stable mixing

VEC

3.895

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.764

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

O-rich Multi-Component

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (1)

aaahfovi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296730

Reference Citation

The crystal structure and related material properties of Y6OsO12 were obtained from the Materials Project database (MP-ID: mp-3296730, 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_Y6OsO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43536838
_cell_length_b   6.43536858
_cell_length_c   6.43536802
_cell_angle_alpha   98.66623808
_cell_angle_beta   98.66624067
_cell_angle_gamma   98.66623246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6OsO12
_chemical_formula_sum   'Y6 Os1 O12'
_cell_volume   256.33147102
_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
  Y  Y0  1  0.85662300  0.39011054  0.68650491  1.0
  Y  Y1  1  0.60988946  0.31349509  0.14337700  1.0
  Y  Y2  1  0.31349509  0.14337700  0.60988946  1.0
  Y  Y3  1  0.68650491  0.85662300  0.39011054  1.0
  Y  Y4  1  0.39011054  0.68650491  0.85662300  1.0
  Y  Y5  1  0.14337700  0.60988946  0.31349509  1.0
  Os  Os6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.92743379  0.03497467  0.70371578  1.0
  O  O8  1  0.96502533  0.29628422  0.07256621  1.0
  O  O9  1  0.59203133  0.17696875  0.43252220  1.0
  O  O10  1  0.82303125  0.56747780  0.40796867  1.0
  O  O11  1  0.29628422  0.07256621  0.96502533  1.0
  O  O12  1  0.56747780  0.40796867  0.82303125  1.0
  O  O13  1  0.43252220  0.59203133  0.17696875  1.0
  O  O14  1  0.70371578  0.92743379  0.03497467  1.0
  O  O15  1  0.17696875  0.43252220  0.59203133  1.0
  O  O16  1  0.40796867  0.82303125  0.56747780  1.0
  O  O17  1  0.03497467  0.70371578  0.92743379  1.0
  O  O18  1  0.07256621  0.96502533  0.29628422  1.0

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