BaZrNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631542 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BaZrNi

MP-ID

mp-631542

Elements

Sites

Density

5.7238

g/cm³

Volume

83.33

Å³

Cell a

4.9028

Cell b

4.9028

Cell c

4.9028

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 14)

2θ	d (Å)	I	hkl
22.21	4.0031	16.6	(1,1,1)
25.70	3.4668	38.7	(1,1,0)
36.66	2.4514	100.0	(2,1,1)
43.28	2.0906	8.5	(2,2,1)
45.31	2.0016	11.0	(2,2,2)
52.81	1.7334	17.0	(2,2,0)
57.98	1.5907	3.4	(3,2,2)
59.64	1.5504	14.7	(3,2,1)
66.01	1.4153	34.2	(3,3,2)
70.58	1.3344	2.5	(3,3,3)
77.95	1.2257	10.6	(4,2,2)
82.26	1.1720	2.5	(4,3,2)
83.69	1.1556	7.3	(4,3,3)
89.37	1.0963	15.4	(4,3,1)

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Energy Properties

Formation Energy/atom

0.67486

eV/atom

Energy/atom

-4.74075

eV/atom

Energy above Hull

0.9787

eV/atom

Uncorrected Energy

-4.7408

eV/atom

Volume/atom

27.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2371

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.6789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.497%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4177

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Related Tasks

Related computation task IDs (5)

aaadczpv aaadnvkb aaadwjlt aaaetfmr aaafslod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631542

Reference Citation

The crystal structure and related material properties of BaZrNi were obtained from the Materials Project database (MP-ID: mp-631542, 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_BaZrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90278992
_cell_length_b   4.90278992
_cell_length_c   4.90278992
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrNi
_chemical_formula_sum   'Ba1 Zr1 Ni1'
_cell_volume   83.33258540
_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  0.50000000  0.50000000  0.50000000  1.0
  Zr  Zr1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.75000000  0.75000000  0.75000000  1.0

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