BaYNi4O7

High-Entropy Materials HEA

MP-ID: mp-1048406 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

BaYNi4O7

MP-ID

mp-1048406

Elements

Sites

Density

5.2161

g/cm³

Volume

364.83

Å³

Cell a

6.3474

Cell b

6.3474

Cell c

10.4560

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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
18.23	4.8656	2.0	(1,0,-1,1)
23.48	3.7883	4.8	(1,0,-1,2)
28.12	3.1737	38.8	(2,-1,-1,0)
30.37	2.9435	68.8	(1,0,-1,3)
32.58	2.7485	6.3	(2,0,-2,0)
33.02	2.7130	100.0	(2,-1,-1,2)
33.72	2.6582	78.4	(2,0,-2,1)
34.31	2.6140	20.1	(0,0,0,4)
36.95	2.4328	5.3	(2,0,-2,2)
38.12	2.3607	4.4	(1,0,-1,4)
41.86	2.1582	1.5	(2,0,-2,3)
44.92	2.0177	1.6	(2,-1,-1,4)
46.46	1.9545	6.5	(1,0,-1,5)
47.07	1.9308	3.8	(3,-1,-2,2)
49.76	1.8323	7.9	(3,0,-3,0)
51.19	1.7846	26.9	(3,-1,-2,3)
52.51	1.7427	2.8	(0,0,0,6)
52.95	1.7292	25.7	(3,0,-3,2)
55.19	1.6643	40.2	(2,0,-2,5)
55.30	1.6612	1.8	(1,0,-1,6)
56.59	1.6265	4.4	(3,-1,-2,4)
58.13	1.5869	37.1	(4,-2,-2,0)
63.07	1.4739	6.4	(3,-1,-2,5)
63.18	1.4718	13.2	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

-1.82125

eV/atom

Energy/atom

-6.91235

eV/atom

Energy above Hull

0.1658

eV/atom

Uncorrected Energy

-5.7606

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

1.6473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0906

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0672

J/mol·K

Ω Parameter

2.4789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.051%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9475

smaller = more stable mixing

VEC

5.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7867

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachraf aaaeaovf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048406

Reference Citation

The crystal structure and related material properties of BaYNi4O7 were obtained from the Materials Project database (MP-ID: mp-1048406, 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_BaYNi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34741420
_cell_length_b   6.34741420
_cell_length_c   10.45600500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000206
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYNi4O7
_chemical_formula_sum   'Ba2 Y2 Ni8 O14'
_cell_volume   364.82961320
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.66666700  0.33333300  0.49406600  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.99406600  1.0
  Y  Y2  1  0.66666700  0.33333300  0.88375200  1.0
  Y  Y3  1  0.33333300  0.66666700  0.38375200  1.0
  Ni  Ni4  1  0.82777900  0.17222100  0.19028500  1.0
  Ni  Ni5  1  0.65555700  0.82777900  0.69028500  1.0
  Ni  Ni6  1  0.17222100  0.34444300  0.69028500  1.0
  Ni  Ni7  1  0.82777900  0.65555700  0.19028500  1.0
  Ni  Ni8  1  0.34444300  0.17222100  0.19028500  1.0
  Ni  Ni9  1  0.17222100  0.82777900  0.69028500  1.0
  Ni  Ni10  1  0.00000000  0.00000000  0.44197000  1.0
  Ni  Ni11  1  0.00000000  0.00000000  0.94197000  1.0
  O  O12  1  0.83521000  0.16479000  0.00796400  1.0
  O  O13  1  0.67042100  0.83521000  0.50796400  1.0
  O  O14  1  0.16479000  0.32957900  0.50796400  1.0
  O  O15  1  0.83521000  0.67042100  0.00796400  1.0
  O  O16  1  0.32957900  0.16479000  0.00796400  1.0
  O  O17  1  0.16479000  0.83521000  0.50796400  1.0
  O  O18  1  0.00000000  0.00000000  0.74503500  1.0
  O  O19  1  0.00000000  0.00000000  0.24503500  1.0
  O  O20  1  0.50490100  0.49509900  0.25814200  1.0
  O  O21  1  0.00980100  0.50490100  0.75814200  1.0
  O  O22  1  0.49509900  0.99019900  0.75814200  1.0
  O  O23  1  0.50490100  0.00980100  0.25814200  1.0
  O  O24  1  0.49509900  0.50490100  0.75814200  1.0
  O  O25  1  0.99019900  0.49509900  0.25814200  1.0

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