Basic Information
Formula
NiBiO3
MP-ID
mp-998527
Elements
3
Sites
10
Density
9.2343
g/cm³
Volume
113.53
ų
Cell a
5.4519
Å
Cell b
5.4522
Å
Cell c
5.4181
Å
α Angle
120.20
°
β Angle
59.80
°
γ Angle
120.00
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.14 | 3.8432 | 64.8 | (1,-1,0) |
| 23.14 | 3.8432 | 64.8 | (0,1,-1) |
| 23.14 | 3.8430 | 64.8 | (1,0,1) |
| 32.85 | 2.7261 | 100.0 | (1,-2,1) |
| 32.85 | 2.7261 | 100.0 | (1,1,0) |
| 32.86 | 2.7260 | 100.0 | (2,-1,1) |
| 33.07 | 2.7091 | 97.0 | (0,1,1) |
| 33.07 | 2.7091 | 97.0 | (1,0,-1) |
| 33.07 | 2.7090 | 97.0 | (1,-1,2) |
| 40.57 | 2.2236 | 28.2 | (0,2,0) |
| 40.57 | 2.2235 | 28.2 | (2,0,0) |
| 40.57 | 2.2234 | 28.2 | (2,-2,2) |
| 40.93 | 2.2051 | 27.8 | (0,0,2) |
| 47.30 | 1.9216 | 48.7 | (2,-2,0) |
| 47.31 | 1.9216 | 48.7 | (0,2,-2) |
| 47.31 | 1.9215 | 48.7 | (2,0,2) |
| 53.16 | 1.7231 | 7.8 | (2,-3,1) |
| 53.16 | 1.7231 | 7.8 | (1,2,-1) |
| 53.16 | 1.7231 | 8.2 | (1,-3,2) |
| 53.16 | 1.7230 | 8.2 | (2,1,1) |
| 53.16 | 1.7230 | 8.2 | (3,-2,1) |
| 53.16 | 1.7230 | 7.8 | (3,-1,2) |
| 53.44 | 1.7145 | 11.9 | (1,-2,-1) |
| 53.44 | 1.7144 | 11.9 | (1,1,2) |
Energy Properties
Formation Energy/atom
-1.35457
eV/atom
Energy/atom
-6.25738
eV/atom
Energy above Hull
0.0110
eV/atom
Uncorrected Energy
-18.8647
eV/atom
Volume/atom
11.35
ų
c/a Ratio
0.9938
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0017
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.017630
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
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
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998527
Reference Citation
The crystal structure and related material properties of NiBiO3 were obtained from the Materials Project database (MP-ID: mp-998527, 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_NiBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45192340
_cell_length_b 5.45222202
_cell_length_c 5.41812975
_cell_angle_alpha 120.20476013
_cell_angle_beta 59.79557502
_cell_angle_gamma 119.99865708
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiBiO3
_chemical_formula_sum 'Ni2 Bi2 O6'
_cell_volume 113.53038156
_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
Ni Ni0 1 0.49491232 0.50512656 0.51533527 1.0
Ni Ni1 1 0.98964125 0.01037733 0.03110331 1.0
Bi Bi2 1 0.72110575 0.27889313 0.83674092 1.0
Bi Bi3 1 0.21914978 0.78081736 0.34254521 1.0
O O4 1 0.76260121 0.68629986 0.73705129 1.0
O O5 1 0.18663591 0.23747678 0.73715993 1.0
O O6 1 0.31370524 0.81340109 0.73712747 1.0
O O7 1 0.80532408 0.72327295 0.24461680 1.0
O O8 1 0.27663633 0.32668991 0.24468378 1.0
O O9 1 0.67328613 0.19464102 0.24463502 1.0
