Al2Os3W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202386 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Al2Os3W

MP-ID

mp-3202386

Elements

Sites

Density

15.8027

g/cm³

Volume

84.96

Å³

Cell a

4.3118

Cell b

4.3118

Cell c

5.2764

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
16.80	5.2764	12.9	(0,0,0,1)
23.83	3.7342	10.5	(1,0,-1,0)
23.83	3.7342	5.3	(1,-1,0,0)
29.30	3.0481	33.7	(1,0,-1,1)
29.30	3.0481	16.8	(1,-1,0,1)
33.98	2.6382	3.0	(0,0,0,2)
41.90	2.1559	32.6	(1,1,-2,0)
41.90	2.1559	65.2	(2,-1,-1,0)
41.93	2.1547	100.0	(1,0,-1,2)
45.45	1.9958	2.2	(1,1,-2,1)
45.45	1.9958	4.3	(2,-1,-1,1)
48.77	1.8671	1.6	(2,0,-2,0)
51.95	1.7601	7.1	(2,0,-2,1)
51.95	1.7601	3.6	(2,-2,0,1)
51.99	1.7588	2.9	(0,0,0,3)
55.01	1.6694	1.5	(1,1,-2,2)
55.01	1.6694	3.1	(2,-1,-1,2)
57.96	1.5911	2.9	(1,0,-1,3)
60.77	1.5240	22.6	(2,0,-2,2)
60.77	1.5240	11.3	(2,-2,0,2)
68.86	1.3635	3.1	(2,1,-3,1)
68.86	1.3634	3.1	(3,-1,-2,1)
68.86	1.3634	3.1	(3,-2,-1,1)
68.90	1.3628	2.6	(1,1,-2,3)

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Energy Properties

Formation Energy/atom

-0.42753

eV/atom

Energy/atom

-37.72548

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.7255

eV/atom

Volume/atom

14.16

Å³

c/a Ratio

1.2237

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.9569

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.595%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3023

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.086

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Os-rich Multi-Component

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (1)

aaahafgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202386

Reference Citation

The crystal structure and related material properties of Al2Os3W were obtained from the Materials Project database (MP-ID: mp-3202386, 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_Al2Os3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31183557
_cell_length_b   4.31183544
_cell_length_c   5.27641542
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998594
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Os3W
_chemical_formula_sum   'Al2 Os3 W1'
_cell_volume   84.95599733
_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
  Al  Al0  1  0.33333300  0.66666700  0.15820040  1.0
  Al  Al1  1  0.66666700  0.33333300  0.84179960  1.0
  Os  Os2  1  0.33333300  0.66666700  0.66156696  1.0
  Os  Os3  1  0.66666700  0.33333300  0.33843304  1.0
  Os  Os4  1  0.00000000  0.00000000  0.00000000  1.0
  W  W5  1  0.00000000  0.00000000  0.50000000  1.0

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