Ba3Y5(NiO5)3

High-Entropy Materials HEA

MP-ID: mp-1048252 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ba3Y5(NiO5)3

MP-ID

mp-1048252

Elements

Sites

Density

5.6963

g/cm³

Volume

370.97

Å³

Cell a

6.6266

Cell b

6.6266

Cell c

11.3231

α Angle

73.31

β Angle

73.31

γ Angle

51.94

Space Group

Point Group

Crystal System

Monoclinic

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
8.24	10.7296	10.5	(0,0,1)
15.22	5.8206	3.1	(1,1,1)
15.70	5.6451	15.1	(1,1,0)
16.52	5.3648	3.8	(0,0,2)
17.18	5.1616	4.2	(1,0,0)
17.95	4.9419	4.8	(1,0,1)
18.83	4.7127	2.8	(1,1,2)
19.98	4.4448	3.1	(1,1,-1)
20.15	4.4067	4.1	(1,0,-1)
22.09	4.0249	2.2	(1,0,2)
24.85	3.5827	7.8	(1,1,3)
24.90	3.5765	8.0	(0,0,3)
25.64	3.4746	3.6	(1,0,-2)
26.32	3.3859	1.1	(1,1,-2)
27.22	3.2764	1.7	(2,1,1)
28.20	3.1641	1.7	(1,0,3)
28.26	3.1576	42.8	(2,1,0)
28.70	3.1100	1.3	(2,1,2)
30.05	2.9734	1.5	(2,2,1)
30.81	2.9018	53.8	(1,-1,0)
31.70	2.8226	26.7	(2,2,0)
32.40	2.7629	100.0	(2,1,3)
32.47	2.7573	98.4	(1,0,-3)
34.76	2.5808	8.4	(2,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.78573

eV/atom

Energy/atom

-7.78043

eV/atom

Energy above Hull

0.1120

eV/atom

Uncorrected Energy

-7.0909

eV/atom

Volume/atom

14.27

Å³

c/a Ratio

1.7088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9891

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.577

Element Family

Metalloid-Nonmetal

Solute Fraction

0.423

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1327

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4175

J/mol·K

Ω Parameter

2.4487

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0781

smaller = more stable mixing

VEC

4.269

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.663

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8171

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachquj aaadacph

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048252

Reference Citation

The crystal structure and related material properties of Ba3Y5(NiO5)3 were obtained from the Materials Project database (MP-ID: mp-1048252, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba3Y5(NiO5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62655018
_cell_length_b   6.62655018
_cell_length_c   11.32310321
_cell_angle_alpha   73.30696778
_cell_angle_beta   73.30696778
_cell_angle_gamma   51.94106752
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Y5(NiO5)3
_chemical_formula_sum   'Ba3 Y5 Ni3 O15'
_cell_volume   370.97164947
_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  0.00200900  0.00200900  0.00031000  1.0
  Ba  Ba1  1  0.99351100  0.99351100  0.33711400  1.0
  Ba  Ba2  1  0.01036000  0.01036000  0.65791400  1.0
  Y  Y3  1  0.70570700  0.70570700  0.26244600  1.0
  Y  Y4  1  0.71035100  0.71035100  0.59672400  1.0
  Y  Y5  1  0.70681500  0.70681500  0.93393100  1.0
  Y  Y6  1  0.29464400  0.29464400  0.07004900  1.0
  Y  Y7  1  0.29729500  0.29729500  0.73415700  1.0
  Ni  Ni8  1  0.48592500  0.48592500  0.17467600  1.0
  Ni  Ni9  1  0.50089800  0.50089800  0.83364300  1.0
  Ni  Ni10  1  0.49213600  0.49213600  0.50122700  1.0
  O  O11  1  0.41224900  0.83925600  0.45640300  1.0
  O  O12  1  0.83925600  0.41224900  0.45640300  1.0
  O  O13  1  0.40926500  0.88393700  0.11807400  1.0
  O  O14  1  0.41485100  0.88248800  0.78323000  1.0
  O  O15  1  0.61075200  0.10843800  0.19553400  1.0
  O  O16  1  0.60769900  0.11592300  0.56311900  1.0
  O  O17  1  0.58923400  0.11837100  0.88312300  1.0
  O  O18  1  0.10843800  0.61075200  0.19553400  1.0
  O  O19  1  0.11592300  0.60769900  0.56311900  1.0
  O  O20  1  0.11837100  0.58923400  0.88312300  1.0
  O  O21  1  0.88393700  0.40926500  0.11807400  1.0
  O  O22  1  0.88248800  0.41485100  0.78323000  1.0
  O  O23  1  0.50329400  0.50329400  0.00045800  1.0
  O  O24  1  0.50422500  0.50422500  0.33207600  1.0
  O  O25  1  0.50371200  0.50371200  0.66520100  1.0

Get direct link