Na2P2S2O7

High-Entropy Materials HEA

MP-ID: mp-1180556 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na2P2S2O7

MP-ID

mp-1180556

Elements

Sites

Density

1.9697

g/cm³

Volume

957.87

Å³

Cell a

8.7042

Cell b

8.8432

Cell c

14.5377

α Angle

82.51

β Angle

88.61

γ Angle

119.77

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
6.17	14.3363	1.3	(0,0,1)
11.68	7.5745	50.3	(1,-1,0)
11.69	7.5720	3.9	(0,1,0)
11.78	7.5150	63.9	(1,0,0)
12.29	7.2014	62.1	(0,1,1)
12.35	7.1682	26.7	(0,0,2)
12.89	6.8696	70.6	(1,-1,-1)
13.55	6.5372	83.3	(1,-1,1)
13.86	6.3898	7.0	(1,0,-1)
14.10	6.2831	80.0	(0,1,-1)
15.57	5.6930	1.7	(0,1,2)
16.18	5.4775	5.6	(1,0,2)
18.39	4.8251	6.2	(0,1,-2)
18.57	4.7788	32.1	(0,0,3)
20.26	4.3838	68.7	(1,-2,0)
20.28	4.3787	60.5	(0,1,3)
20.40	4.3524	9.1	(1,1,1)
20.97	4.2357	23.0	(1,0,3)
21.19	4.1928	4.5	(2,-1,1)
21.38	4.1557	3.4	(1,-1,-3)
21.49	4.1341	19.4	(2,-1,-1)
22.21	4.0019	32.8	(1,1,2)
22.26	3.9944	53.3	(1,1,-1)
22.36	3.9766	31.1	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-1.34918

eV/atom

Energy/atom

-5.68956

eV/atom

Energy above Hull

0.8615

eV/atom

Uncorrected Energy

-5.6029

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9538

J/mol·K

Ω Parameter

0.0839

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.449%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9046

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.150

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8636

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebiau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180556

Reference Citation

The crystal structure and related material properties of Na2P2S2O7 were obtained from the Materials Project database (MP-ID: mp-1180556, 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

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Raw CIF Data

# generated using pymatgen
data_Na2P2S2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70415199
_cell_length_b   8.84319367
_cell_length_c   14.53770094
_cell_angle_alpha   82.50657542
_cell_angle_beta   88.61137126
_cell_angle_gamma   119.76957974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2P2S2O7
_chemical_formula_sum   'Na8 P8 S8 O28'
_cell_volume   957.87044792
_cell_formula_units_Z   4
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  0.16897800  0.57817100  0.21082900  1.0
  Na  Na1  1  0.83102200  0.42182900  0.78917100  1.0
  Na  Na2  1  0.80156400  0.53329600  0.05126100  1.0
  Na  Na3  1  0.19843600  0.46670400  0.94873900  1.0
  Na  Na4  1  0.26239700  0.83722800  0.40931000  1.0
  Na  Na5  1  0.73760300  0.16277200  0.59069000  1.0
  Na  Na6  1  0.34781300  0.12298800  0.74012700  1.0
  Na  Na7  1  0.65218700  0.87701200  0.25987300  1.0
  P  P8  1  0.55854900  0.98084100  0.87994300  1.0
  P  P9  1  0.44145100  0.01915900  0.12005700  1.0
  P  P10  1  0.79693100  0.17641600  0.01879100  1.0
  P  P11  1  0.20306900  0.82358400  0.98120900  1.0
  P  P12  1  0.31677500  0.46183800  0.61718800  1.0
  P  P13  1  0.68322500  0.53816200  0.38281200  1.0
  P  P14  1  0.29110000  0.41824700  0.41132000  1.0
  P  P15  1  0.70890000  0.58175300  0.58868000  1.0
  S  S16  1  0.06179400  0.87661100  0.89660500  1.0
  S  S17  1  0.93820600  0.12338900  0.10339500  1.0
  S  S18  1  0.32917000  0.09265400  0.22182700  1.0
  S  S19  1  0.67083000  0.90734600  0.77817300  1.0
  S  S20  1  0.11472700  0.21772900  0.36050800  1.0
  S  S21  1  0.88527300  0.78227100  0.63949200  1.0
  S  S22  1  0.18673100  0.60786300  0.63712100  1.0
  S  S23  1  0.81326900  0.39213700  0.36287900  1.0
  O  O24  1  0.11436000  0.65474500  0.05066900  1.0
  O  O25  1  0.88564000  0.34525500  0.94933100  1.0
  O  O26  1  0.36901700  0.81332000  0.92386600  1.0
  O  O27  1  0.63098300  0.18668000  0.07613400  1.0
  O  O28  1  0.32256700  0.99284500  0.03328900  1.0
  O  O29  1  0.67743300  0.00715500  0.96671100  1.0
  O  O30  1  0.44853400  0.85686900  0.15599400  1.0
  O  O31  1  0.55146600  0.14313100  0.84400600  1.0
  O  O32  1  0.27943000  0.32722400  0.69953100  1.0
  O  O33  1  0.72057000  0.67277600  0.30046900  1.0
  O  O34  1  0.66597300  0.39620400  0.62716400  1.0
  O  O35  1  0.33402700  0.60379600  0.37283600  1.0
  O  O36  1  0.52440800  0.59376100  0.58488900  1.0
  O  O37  1  0.47559200  0.40623900  0.41511100  1.0
  O  O38  1  0.23523500  0.38196700  0.52534200  1.0
  O  O39  1  0.76476500  0.61803300  0.47465800  1.0
  O  O40  1  0.81793100  0.09978200  0.73335100  1.0
  O  O41  1  0.18206900  0.90021800  0.26664900  1.0
  O  O42  1  0.14740400  0.58951400  0.74331200  1.0
  O  O43  1  0.85259600  0.41048600  0.25668800  1.0
  O  O44  1  0.39517400  0.50702900  0.08817400  1.0
  O  O45  1  0.60482600  0.49297100  0.91182600  1.0
  O  O46  1  0.67112100  0.96935400  0.47071900  1.0
  O  O47  1  0.32887900  0.03064600  0.52928100  1.0
  O  O48  1  0.61336500  0.01622500  0.39817200  1.0
  O  O49  1  0.38663500  0.98377500  0.60182800  1.0
  O  O50  1  0.43768500  0.41149000  0.90925100  1.0
  O  O51  1  0.56231500  0.58851000  0.09074900  1.0

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