Ba2YNi3O7

High-Entropy Materials HEA

MP-ID: mp-1048426 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Ba2YNi3O7

MP-ID

mp-1048426

Elements

Sites

Density

6.0407

g/cm³

Volume

179.13

Å³

Cell a

3.8944

Cell b

3.9986

Cell c

11.5033

α Angle

90.00

β Angle

90.00

γ Angle

90.02

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

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
15.41	5.7516	10.6	(0,0,2)
22.23	3.9986	19.1	(0,1,0)
22.83	3.8944	9.7	(1,0,0)
23.20	3.8344	11.5	(0,0,3)
27.16	3.2831	2.5	(0,1,2)
27.16	3.2831	2.5	(0,1,-2)
27.66	3.2248	5.8	(1,0,2)
27.66	3.2247	5.8	(1,0,-2)
32.08	2.7903	98.2	(1,-1,0)
32.09	2.7894	98.1	(1,1,0)
32.35	2.7676	90.5	(0,1,3)
32.35	2.7676	90.5	(0,1,-3)
32.78	2.7323	100.0	(1,0,3)
32.78	2.7323	100.0	(1,0,-3)
33.03	2.7117	1.3	(1,-1,1)
33.03	2.7116	1.3	(1,-1,-1)
33.04	2.7109	1.3	(1,1,1)
33.04	2.7109	1.3	(1,1,-1)
35.77	2.5105	3.2	(1,-1,2)
35.77	2.5105	3.2	(1,-1,-2)
35.78	2.5099	3.2	(1,1,2)
35.78	2.5098	3.2	(1,1,-2)
38.56	2.3347	3.5	(0,1,4)
38.56	2.3347	3.5	(0,1,-4)

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Energy Properties

Formation Energy/atom

-2.17998

eV/atom

Energy/atom

-6.97407

eV/atom

Energy above Hull

0.0541

eV/atom

Uncorrected Energy

-6.0178

eV/atom

Volume/atom

13.78

Å³

c/a Ratio

2.9538

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027920

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

1.1570

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6192

J/mol·K

Ω Parameter

3.2536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.541%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0394

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.130

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8346

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachqzd aaacxfyf aaadvdkq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048426

Reference Citation

The crystal structure and related material properties of Ba2YNi3O7 were obtained from the Materials Project database (MP-ID: mp-1048426, 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_Ba2YNi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89441705
_cell_length_b   3.99856504
_cell_length_c   11.50324500
_cell_angle_alpha   89.99984249
_cell_angle_beta   89.99945650
_cell_angle_gamma   90.01720759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YNi3O7
_chemical_formula_sum   'Ba2 Y1 Ni3 O7'
_cell_volume   179.12944174
_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
  Ba  Ba0  1  0.49999500  0.50000300  0.81648200  1.0
  Ba  Ba1  1  0.50000500  0.50000300  0.18333900  1.0
  Y  Y2  1  0.50000100  0.49999500  0.49996100  1.0
  Ni  Ni3  1  0.00000100  0.99999300  0.65782800  1.0
  Ni  Ni4  1  0.00000100  0.00000000  0.34220800  1.0
  Ni  Ni5  1  0.00000000  0.00000400  0.99999800  1.0
  O  O6  1  0.00000000  0.50000600  0.00001200  1.0
  O  O7  1  0.50000100  0.99999100  0.62404300  1.0
  O  O8  1  0.50000000  0.00000000  0.37611800  1.0
  O  O9  1  0.00000000  0.49999300  0.62381200  1.0
  O  O10  1  0.00000100  0.49999900  0.37625100  1.0
  O  O11  1  0.99998800  0.00001000  0.83743700  1.0
  O  O12  1  0.00000700  0.00000300  0.16251100  1.0

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