Y2NiOs3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201167 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2NiOs3

MP-ID

mp-3201167

Elements

Sites

Density

12.9109

g/cm³

Volume

103.82

Å³

Cell a

5.3201

Cell b

5.3201

Cell c

5.3201

α Angle

58.91

β Angle

58.91

γ Angle

58.91

Space Group

R-3m

Point Group

-3m

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
20.28	4.3793	90.0	(1,1,1)
20.74	4.2835	27.5	(1,0,0)
23.86	3.7298	18.2	(1,1,0)
33.70	2.6593	17.5	(1,1,2)
33.70	2.6593	35.0	(2,1,1)
34.28	2.6160	2.1	(1,0,-1)
39.65	2.2730	36.9	(2,1,2)
39.65	2.2730	18.5	(2,2,1)
40.15	2.2458	100.0	(2,1,0)
40.40	2.2326	91.1	(1,-1,1)
40.40	2.2326	45.6	(1,1,-1)
41.23	2.1897	41.3	(2,2,2)
42.19	2.1417	82.1	(2,0,0)
42.19	2.1417	41.1	(0,2,0)
48.83	1.8649	27.2	(2,0,2)
48.83	1.8649	13.6	(2,2,0)
52.79	1.7340	3.0	(3,2,2)
53.40	1.7158	21.0	(3,1,1)
54.00	1.6982	4.6	(2,0,-1)
54.66	1.6791	3.7	(3,1,2)
54.66	1.6791	1.9	(3,2,1)
55.45	1.6572	2.7	(2,-1,1)
55.45	1.6572	1.4	(2,1,-1)
61.02	1.5185	9.6	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.38615

eV/atom

Energy/atom

-35.64692

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.6469

eV/atom

Volume/atom

17.30

Å³

c/a Ratio

1.0000

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

0.5576

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.417%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4399

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.315

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)

aaahadlv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201167

Reference Citation

The crystal structure and related material properties of Y2NiOs3 were obtained from the Materials Project database (MP-ID: mp-3201167, 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_Y2NiOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32006637
_cell_length_b   5.32006630
_cell_length_c   5.32006688
_cell_angle_alpha   58.90766419
_cell_angle_beta   58.90766602
_cell_angle_gamma   58.90767142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NiOs3
_chemical_formula_sum   'Y2 Ni1 Os3'
_cell_volume   103.81783757
_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  0.12299374  0.12299374  0.12299374  1.0
  Y  Y1  1  0.87700626  0.87700626  0.87700626  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os3  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os4  1  0.00000000  0.50000000  0.50000000  1.0
  Os  Os5  1  0.50000000  0.50000000  0.00000000  1.0

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