Yb6OsWO12

High-Entropy Materials HEA

MP-ID: mp-3296482 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Yb6OsWO12

MP-ID

mp-3296482

Elements

Sites

Density

10.2149

g/cm³

Volume

260.80

Å³

Cell a

6.3947

Cell b

6.3947

Cell c

6.3947

α Angle

92.39

β Angle

92.39

γ Angle

92.39

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

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
19.23	4.6151	1.0	(1,0,-1)
20.10	4.4184	7.2	(1,0,1)
20.10	4.4184	3.6	(1,1,0)
23.79	3.7400	12.7	(1,1,-1)
25.20	3.5346	43.2	(1,1,1)
27.96	3.1916	36.0	(2,0,0)
30.77	2.9057	34.7	(2,-1,0)
30.77	2.9057	69.3	(2,0,-1)
31.89	2.8062	45.4	(2,1,0)
33.64	2.6646	25.9	(2,-1,-1)
34.16	2.6250	100.0	(2,1,-1)
35.68	2.5162	16.5	(2,1,1)
39.03	2.3076	1.4	(2,0,-2)
41.62	2.1701	3.7	(2,-1,-2)
42.49	2.1277	3.4	(2,-1,2)
42.49	2.1277	1.7	(3,0,0)
44.18	2.0499	4.9	(2,2,1)
44.28	2.0454	26.2	(3,0,-1)
45.52	1.9927	15.1	(3,0,1)
45.52	1.9927	30.2	(3,1,0)
46.23	1.9638	1.9	(3,-1,-1)
48.60	1.8734	4.9	(3,1,1)
48.69	1.8700	2.3	(2,-2,2)
48.69	1.8700	1.1	(2,2,-2)

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Energy Properties

Formation Energy/atom

-3.00401

eV/atom

Energy/atom

-22.76399

eV/atom

Energy above Hull

0.4919

eV/atom

Uncorrected Energy

-22.7640

eV/atom

Volume/atom

13.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9994

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

30.8214

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0530

smaller = more stable mixing

VEC

7.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.186

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfolu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296482

Reference Citation

The crystal structure and related material properties of Yb6OsWO12 were obtained from the Materials Project database (MP-ID: mp-3296482, 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_Yb6OsWO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39474123
_cell_length_b   6.39474131
_cell_length_c   6.39474121
_cell_angle_alpha   92.39135115
_cell_angle_beta   92.39134734
_cell_angle_gamma   92.39135976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6OsWO12
_chemical_formula_sum   'Yb6 Os1 W1 O12'
_cell_volume   260.79550663
_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
  Yb  Yb0  1  0.93012826  0.43001776  0.74433832  1.0
  Yb  Yb1  1  0.74433832  0.93012826  0.43001776  1.0
  Yb  Yb2  1  0.56998224  0.25566168  0.06987174  1.0
  Yb  Yb3  1  0.43001776  0.74433832  0.93012826  1.0
  Yb  Yb4  1  0.25566168  0.06987174  0.56998224  1.0
  Yb  Yb5  1  0.06987174  0.56998224  0.25566168  1.0
  Os  Os6  1  0.50000000  0.50000000  0.50000000  1.0
  W  W7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.93637996  0.28691618  0.07100158  1.0
  O  O9  1  0.92899842  0.06362004  0.71308382  1.0
  O  O10  1  0.78817479  0.58062292  0.45436726  1.0
  O  O11  1  0.71308382  0.92899842  0.06362004  1.0
  O  O12  1  0.58062292  0.45436726  0.78817479  1.0
  O  O13  1  0.54563274  0.21182521  0.41937708  1.0
  O  O14  1  0.45436726  0.78817479  0.58062292  1.0
  O  O15  1  0.41937708  0.54563274  0.21182521  1.0
  O  O16  1  0.28691618  0.07100158  0.93637996  1.0
  O  O17  1  0.21182521  0.41937708  0.54563274  1.0
  O  O18  1  0.07100158  0.93637996  0.28691618  1.0
  O  O19  1  0.06362004  0.71308382  0.92899842  1.0

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