Navigation

HEAS Data Platform · Materials Science Database

NaNi2BiO6

High-Entropy Materials HEA

MP-ID: mp-1120818 · Space group: R3 (#146)

Basic Information

Formula
NaNi2BiO6
MP-ID
mp-1120818
Elements
4
Sites
10
Density
6.9288
g/cm³
Volume
106.73
ų
Cell a
5.3189
Å
Cell b
5.3189
Å
Cell c
5.3189
Å
α Angle
60.14
°
β Angle
60.14
°
γ Angle
60.14
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.41 4.3503 36.4 (0,0,1)
20.41 4.3503 72.8 (1,0,0)
20.47 4.3384 37.2 (1,1,1)
23.63 3.7649 7.5 (1,1,0)
23.63 3.7649 15.0 (1,0,1)
33.63 2.6650 66.3 (1,0,-1)
33.63 2.6650 33.2 (1,-1,0)
33.70 2.6594 100.0 (2,1,1)
39.66 2.2725 20.2 (1,1,-1)
39.69 2.2708 45.4 (2,1,0)
39.76 2.2673 20.3 (2,2,1)
41.52 2.1752 14.7 (2,0,0)
41.64 2.1692 6.3 (2,2,2)
48.35 1.8825 18.0 (2,2,0)
48.35 1.8825 36.0 (2,0,2)
52.95 1.7292 19.4 (2,0,-1)
53.03 1.7269 9.9 (3,1,1)
53.10 1.7246 9.6 (3,2,2)
54.45 1.6851 1.9 (2,1,-1)
54.45 1.6851 3.9 (2,-1,1)
54.55 1.6823 18.9 (3,2,1)
60.14 1.5386 27.1 (2,-1,-1)
60.18 1.5376 41.3 (3,1,0)
60.32 1.5344 15.1 (3,3,2)
Get direct link

Energy Properties

Formation Energy/atom
-1.11255
eV/atom
Energy/atom
-5.76053
eV/atom
Energy above Hull
0.1661
eV/atom
Uncorrected Energy
-4.8401
eV/atom
Volume/atom
10.67
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.8955
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.017760
μB/ų

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
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
0.9319
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.645%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9007
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.566
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1120818
Reference Citation

The crystal structure and related material properties of NaNi2BiO6 were obtained from the Materials Project database (MP-ID: mp-1120818, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NaNi2BiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31888813
_cell_length_b   5.31888813
_cell_length_c   5.31888802
_cell_angle_alpha   60.13702683
_cell_angle_beta   60.13702683
_cell_angle_gamma   60.13701943
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2BiO6
_chemical_formula_sum   'Na1 Ni2 Bi1 O6'
_cell_volume   106.73172296
_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
  Na  Na0  1  0.26998900  0.26998900  0.26998900  1.0
  Ni  Ni1  1  0.00702200  0.00702200  0.00702200  1.0
  Ni  Ni2  1  0.50705600  0.50705600  0.50705600  1.0
  Bi  Bi3  1  0.78324900  0.78324900  0.78324900  1.0
  O  O4  1  0.74843000  0.34361600  0.16488700  1.0
  O  O5  1  0.16488700  0.74843000  0.34361600  1.0
  O  O6  1  0.34361600  0.16488700  0.74843000  1.0
  O  O7  1  0.67449900  0.83709200  0.22995900  1.0
  O  O8  1  0.83709200  0.22995900  0.67449900  1.0
  O  O9  1  0.22995900  0.67449900  0.83709200  1.0
Get direct link