Na3Bi(P2O7)2

High-Entropy Materials HEA

MP-ID: mp-759684 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na3Bi(P2O7)2

MP-ID

mp-759684

Elements

Sites

Density

3.2826

g/cm³

Volume

633.18

Å³

Cell a

7.4072

Cell b

9.6534

Cell c

9.7136

α Angle

80.68

β Angle

77.33

γ Angle

69.81

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.37	9.4347	7.7	(0,0,1)
9.81	9.0201	87.4	(0,1,0)
12.92	6.8502	50.6	(0,1,1)
12.94	6.8430	66.1	(1,0,0)
13.50	6.5613	88.3	(1,1,0)
14.21	6.2330	18.4	(0,1,-1)
14.59	6.0722	45.3	(1,0,1)
17.30	5.1259	26.2	(1,0,-1)
18.21	4.8710	3.8	(1,1,-1)
18.63	4.7638	1.3	(1,-1,0)
18.81	4.7173	5.1	(0,0,2)
19.79	4.4864	19.4	(1,2,0)
20.06	4.4273	48.7	(1,2,1)
20.26	4.3834	1.6	(1,-1,1)
20.41	4.3520	33.4	(1,1,2)
20.41	4.3520	3.5	(0,1,2)
20.90	4.2503	27.2	(1,0,2)
21.02	4.2270	23.3	(0,2,1)
21.50	4.1326	100.0	(1,-1,-1)
22.07	4.0273	55.8	(0,1,-2)
22.64	3.9276	30.4	(0,2,-1)
23.68	3.7578	12.3	(1,2,-1)
24.35	3.6558	2.9	(1,2,2)
24.37	3.6525	6.0	(2,1,1)

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Energy Properties

Formation Energy/atom

-2.37194

eV/atom

Energy/atom

-6.86505

eV/atom

Energy above Hull

0.0903

eV/atom

Uncorrected Energy

-6.4279

eV/atom

Volume/atom

14.39

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6373

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0098

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3953

J/mol·K

Ω Parameter

0.1233

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.749%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9126

smaller = more stable mixing

VEC

3.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.434

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7284

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzblr aaaeggdd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759684

Reference Citation

The crystal structure and related material properties of Na3Bi(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-759684, 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…

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Raw CIF Data

# generated using pymatgen
data_Na3Bi(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40719600
_cell_length_b   9.65342044
_cell_length_c   9.71354802
_cell_angle_alpha   80.67687532
_cell_angle_beta   77.32513795
_cell_angle_gamma   69.81272828
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Bi(P2O7)2
_chemical_formula_sum   'Na6 Bi2 P8 O28'
_cell_volume   633.18183015
_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
  Na  Na0  1  0.35480800  0.14859700  0.27365400  1.0
  Na  Na1  1  0.05244500  0.50077500  0.16174000  1.0
  Na  Na2  1  0.44253400  0.45859900  0.33184400  1.0
  Na  Na3  1  0.55746600  0.54140100  0.66815600  1.0
  Na  Na4  1  0.94755500  0.49922500  0.83826000  1.0
  Na  Na5  1  0.64519200  0.85140300  0.72634600  1.0
  Bi  Bi6  1  0.88049800  0.12228900  0.78149300  1.0
  Bi  Bi7  1  0.11950200  0.87771100  0.21850700  1.0
  P  P8  1  0.18494400  0.13541900  0.97454300  1.0
  P  P9  1  0.72862200  0.10770600  0.45107900  1.0
  P  P10  1  0.41375300  0.33375700  0.94470100  1.0
  P  P11  1  0.90209900  0.34153200  0.45273200  1.0
  P  P12  1  0.09790100  0.65846800  0.54726800  1.0
  P  P13  1  0.58624700  0.66624300  0.05529900  1.0
  P  P14  1  0.27137800  0.89229400  0.54892100  1.0
  P  P15  1  0.81505600  0.86458100  0.02545700  1.0
  O  O16  1  0.17896500  0.03494500  0.62393000  1.0
  O  O17  1  0.12234800  0.16301200  0.13073200  1.0
  O  O18  1  0.76856700  0.02847100  0.04386200  1.0
  O  O19  1  0.69150100  0.07786900  0.61431300  1.0
  O  O20  1  0.03650500  0.23659200  0.87881100  1.0
  O  O21  1  0.54446100  0.20865900  0.39712500  1.0
  O  O22  1  0.38316000  0.18115400  0.91522000  1.0
  O  O23  1  0.09477300  0.35653800  0.37337900  1.0
  O  O24  1  0.41022600  0.33422800  0.10263800  1.0
  O  O25  1  0.89620200  0.18656900  0.41132600  1.0
  O  O26  1  0.60818300  0.32988900  0.84733800  1.0
  O  O27  1  0.88252800  0.32474700  0.61647600  1.0
  O  O28  1  0.24187900  0.46737100  0.90443700  1.0
  O  O29  1  0.27797200  0.53260600  0.58560600  1.0
  O  O30  1  0.72202800  0.46739400  0.41439400  1.0
  O  O31  1  0.75812100  0.53262900  0.09556300  1.0
  O  O32  1  0.11747200  0.67525300  0.38352400  1.0
  O  O33  1  0.39181700  0.67011100  0.15266200  1.0
  O  O34  1  0.10379800  0.81343100  0.58867400  1.0
  O  O35  1  0.58977400  0.66577200  0.89736200  1.0
  O  O36  1  0.90522700  0.64346200  0.62662100  1.0
  O  O37  1  0.61684000  0.81884600  0.08478000  1.0
  O  O38  1  0.45553900  0.79134100  0.60287500  1.0
  O  O39  1  0.96349500  0.76340800  0.12118900  1.0
  O  O40  1  0.30849900  0.92213100  0.38568700  1.0
  O  O41  1  0.23143300  0.97152900  0.95613800  1.0
  O  O42  1  0.87765200  0.83698800  0.86926800  1.0
  O  O43  1  0.82103500  0.96505500  0.37607000  1.0

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