Yb3YAlOs7

High-Entropy Materials HEA

MP-ID: mp-3293592 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Yb3YAlOs7

MP-ID

mp-3293592

Elements

Sites

Density

15.5995

g/cm³

Volume

209.34

Å³

Cell a

5.2785

Cell b

5.2785

Cell c

8.6757

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
10.20	8.6757	51.5	(0,0,0,1)
19.42	4.5714	1.9	(0,1,-1,0)
19.42	4.5714	1.9	(1,0,-1,0)
19.42	4.5713	1.9	(1,-1,0,0)
20.47	4.3378	52.6	(0,0,0,2)
21.98	4.0443	12.1	(1,0,-1,1)
21.98	4.0443	11.8	(0,1,-1,-1)
21.98	4.0442	11.8	(1,-1,0,-1)
28.36	3.1466	3.9	(1,0,-1,2)
28.36	3.1466	2.9	(0,1,-1,-2)
28.36	3.1466	2.9	(1,-1,0,-2)
30.92	2.8919	5.0	(0,0,0,3)
33.97	2.6393	11.6	(1,1,-2,0)
33.97	2.6393	11.6	(1,-2,1,0)
33.97	2.6393	11.6	(2,-1,-1,0)
35.55	2.5250	3.1	(1,1,-2,1)
35.55	2.5250	3.1	(1,1,-2,-1)
35.55	2.5250	3.1	(1,-2,1,-1)
35.55	2.5250	3.1	(2,-1,-1,-1)
35.55	2.5250	6.2	(2,-1,-1,1)
36.78	2.4439	43.8	(0,1,-1,3)
36.78	2.4439	68.4	(1,0,-1,3)
36.78	2.4439	24.6	(1,-1,0,-3)
36.78	2.4439	24.6	(0,1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.50135

eV/atom

Energy/atom

-42.79556

eV/atom

Energy above Hull

0.0016

eV/atom

Uncorrected Energy

-42.7956

eV/atom

Volume/atom

17.45

Å³

c/a Ratio

1.6436

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0751

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9387

J/mol·K

Ω Parameter

2.0946

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.808%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4968

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.372

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7755

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkeq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293592

Reference Citation

The crystal structure and related material properties of Yb3YAlOs7 were obtained from the Materials Project database (MP-ID: mp-3293592, 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_Yb3YAlOs7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27849427
_cell_length_b   5.27849773
_cell_length_c   8.67566802
_cell_angle_alpha   89.99969953
_cell_angle_beta   90.00015631
_cell_angle_gamma   119.99921797
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3YAlOs7
_chemical_formula_sum   'Yb3 Y1 Al1 Os7'
_cell_volume   209.34248399
_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  0.66666761  0.33332995  0.57377623  1.0
  Yb  Yb1  1  0.66666728  0.33333398  0.93459876  1.0
  Yb  Yb2  1  0.33333262  0.66666987  0.06081113  1.0
  Y  Y3  1  0.33332862  0.66666828  0.42824726  1.0
  Al  Al4  1  0.99999974  0.00000071  0.50019086  1.0
  Os  Os5  1  0.00001382  0.00000331  0.00197127  1.0
  Os  Os6  1  0.82858965  0.17140726  0.25061182  1.0
  Os  Os7  1  0.82859277  0.65718507  0.25061227  1.0
  Os  Os8  1  0.34281543  0.17140626  0.25061293  1.0
  Os  Os9  1  0.17121210  0.82878311  0.74952230  1.0
  Os  Os10  1  0.17121471  0.34243004  0.74952308  1.0
  Os  Os11  1  0.65756567  0.82878215  0.74952110  1.0

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