NiBiO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-998363 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

NiBiO3

MP-ID

mp-998363

Elements

Sites

Density

8.8255

g/cm³

Volume

59.39

Å³

Cell a

3.9182

Cell b

3.9182

Cell c

3.8709

α Angle

89.28

β Angle

89.28

γ Angle

88.37

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
22.71	3.9163	75.1	(1,0,0)
22.98	3.8703	29.6	(0,0,1)
31.85	2.8093	49.0	(1,1,0)
32.32	2.7699	96.3	(1,0,1)
32.73	2.7362	100.0	(1,0,-1)
32.79	2.7309	50.4	(1,-1,0)
39.30	2.2927	15.7	(1,1,1)
39.99	2.2548	15.4	(1,1,-1)
40.42	2.2313	31.4	(1,-1,1)
46.37	1.9582	45.6	(2,0,0)
46.95	1.9352	26.8	(0,0,2)
51.59	1.7716	19.5	(2,1,0)
52.08	1.7559	16.3	(2,0,1)
52.49	1.7434	13.5	(1,0,2)
52.64	1.7387	10.1	(2,0,-1)
52.86	1.7319	7.8	(2,-1,0)
53.04	1.7265	7.0	(1,0,-2)
56.79	1.6211	16.3	(2,1,1)
57.34	1.6069	8.5	(1,1,2)
57.58	1.6008	18.7	(2,1,-1)
58.24	1.5841	19.9	(2,-1,1)
58.38	1.5807	9.7	(1,1,-2)
58.45	1.5789	19.6	(1,-1,2)
58.50	1.5777	20.2	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-1.22681

eV/atom

Energy/atom

-6.12962

eV/atom

Energy above Hull

0.1387

eV/atom

Uncorrected Energy

-5.2092

eV/atom

Volume/atom

11.88

Å³

c/a Ratio

0.9879

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0054

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.0056

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.993%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7234

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.920

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaaddiyx aaadnypp aaadumim aaaetdko aaafcuue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998363

Reference Citation

The crystal structure and related material properties of NiBiO3 were obtained from the Materials Project database (MP-ID: mp-998363, 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…

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Raw CIF Data

# generated using pymatgen
data_NiBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91821464
_cell_length_b   3.91821464
_cell_length_c   3.87091793
_cell_angle_alpha   89.27844767
_cell_angle_beta   89.27844767
_cell_angle_gamma   88.36897960
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBiO3
_chemical_formula_sum   'Ni1 Bi1 O3'
_cell_volume   59.39466570
_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
  Ni  Ni0  1  0.50880800  0.50880800  0.50745100  1.0
  Bi  Bi1  1  0.93659600  0.93659600  0.96894900  1.0
  O  O2  1  0.01780800  0.55101500  0.52171800  1.0
  O  O3  1  0.55101500  0.01780800  0.52171800  1.0
  O  O4  1  0.53917700  0.53917700  0.00998900  1.0

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