Na6CuP4(H13O15)2

High-Entropy Materials HEA

MP-ID: mp-720337 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na6CuP4(H13O15)2

MP-ID

mp-720337

Elements

Sites

Density

1.5389

g/cm³

Volume

897.30

Å³

Cell a

7.7815

Cell b

9.2085

Cell c

13.7840

α Angle

86.00

β Angle

86.12

γ Angle

65.72

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
6.43	13.7377	45.4	(0,0,1)
10.55	8.3849	49.9	(0,1,0)
12.11	7.3087	27.0	(0,1,1)
12.49	7.0866	17.1	(1,0,0)
12.62	7.0145	9.8	(0,1,-1)
12.64	7.0034	100.0	(1,1,0)
12.89	6.8689	6.2	(0,0,2)
13.72	6.4541	19.2	(1,1,1)
13.81	6.4108	93.7	(1,0,1)
14.31	6.1910	17.6	(1,0,-1)
14.65	6.0447	95.8	(1,1,-1)
16.30	5.4381	43.9	(0,1,2)
17.34	5.1150	30.6	(1,1,2)
17.59	5.0412	2.6	(1,0,2)
18.37	4.8300	9.2	(1,0,-2)
18.81	4.7169	10.6	(1,1,-2)
19.38	4.5792	21.8	(0,0,3)
19.42	4.5699	2.3	(1,-1,0)
19.71	4.5032	3.4	(1,2,0)
20.28	4.3799	2.8	(1,2,1)
20.47	4.3395	13.2	(1,-1,1)
20.50	4.3331	7.7	(1,-1,-1)
21.19	4.1925	1.4	(0,2,0)
21.68	4.0994	8.9	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.14156

eV/atom

Energy/atom

-5.17924

eV/atom

Energy above Hull

0.5389

eV/atom

Uncorrected Energy

-4.8716

eV/atom

Volume/atom

13.39

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.448

Element Family

Metalloid-Nonmetal

Solute Fraction

0.552

Interstitial Fraction

0.060

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1742

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7624

J/mol·K

Ω Parameter

0.4411

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

74.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8024

smaller = more stable mixing

VEC

2.731

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.267

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7296

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacccph aaaedwje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-720337

Reference Citation

The crystal structure and related material properties of Na6CuP4(H13O15)2 were obtained from the Materials Project database (MP-ID: mp-720337, 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_Na6CuP4(H13O15)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78151200
_cell_length_b   9.20849199
_cell_length_c   13.78394614
_cell_angle_alpha   85.99720460
_cell_angle_beta   86.12217346
_cell_angle_gamma   65.71810826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6CuP4(H13O15)2
_chemical_formula_sum   'Na6 Cu1 P4 H26 O30'
_cell_volume   897.30413502
_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  0.51629600  0.37111400  0.89345200  1.0
  Na  Na1  1  0.48370400  0.62888600  0.10654800  1.0
  Na  Na2  1  0.45757700  0.13528800  0.73179100  1.0
  Na  Na3  1  0.54242300  0.86471200  0.26820900  1.0
  Na  Na4  1  0.25415300  0.47462700  0.49801000  1.0
  Na  Na5  1  0.74584700  0.52537300  0.50199000  1.0
  Cu  Cu6  1  0.00000000  0.00000000  0.00000000  1.0
  P  P7  1  0.04917000  0.75724400  0.84860100  1.0
  P  P8  1  0.95083000  0.24275600  0.15139900  1.0
  P  P9  1  0.93944800  0.09113000  0.76293100  1.0
  P  P10  1  0.06055200  0.90887000  0.23706900  1.0
  H  H11  1  0.29407900  0.13862500  0.00831600  1.0
  H  H12  1  0.70592100  0.86137500  0.99168400  1.0
  H  H13  1  0.76063300  0.54989100  0.90654200  1.0
  H  H14  1  0.23936700  0.45010900  0.09345800  1.0
  H  H15  1  0.11068600  0.15184900  0.86411400  1.0
  H  H16  1  0.88931400  0.84815100  0.13588600  1.0
  H  H17  1  0.17536400  0.43277200  0.81777800  1.0
  H  H18  1  0.82463600  0.56722800  0.18222200  1.0
  H  H19  1  0.31641700  0.63237000  0.69274500  1.0
  H  H20  1  0.68358300  0.36763000  0.30725500  1.0
  H  H21  1  0.62616800  0.36394400  0.64246700  1.0
  H  H22  1  0.37383200  0.63605600  0.35753300  1.0
  H  H23  1  0.05513400  0.31430300  0.59651900  1.0
  H  H24  1  0.94486600  0.68569700  0.40348100  1.0
  H  H25  1  0.74328800  0.73318000  0.77323300  1.0
  H  H26  1  0.25671200  0.26682000  0.22676700  1.0
  H  H27  1  0.67384400  0.79356000  0.74046200  1.0
  H  H28  1  0.32615600  0.20644000  0.25953800  1.0
  H  H29  1  0.43242700  0.79696700  0.71450400  1.0
  H  H30  1  0.56757300  0.20303300  0.28549600  1.0
  H  H31  1  0.72645500  0.02649600  0.30393600  1.0
  H  H32  1  0.27354500  0.97350400  0.69606400  1.0
  H  H33  1  0.73239800  0.24638500  0.56016700  1.0
  H  H34  1  0.26760200  0.75361500  0.43983300  1.0
  H  H35  1  0.38739400  0.10679500  0.98039000  1.0
  H  H36  1  0.61260600  0.89320500  0.01961000  1.0
  O  O37  1  0.01385700  0.89597800  0.76480700  1.0
  O  O38  1  0.98614300  0.10402200  0.23519300  1.0
  O  O39  1  0.96089700  0.83413900  0.94364100  1.0
  O  O40  1  0.03910300  0.16586100  0.05635900  1.0
  O  O41  1  0.00862600  0.62716600  0.81379100  1.0
  O  O42  1  0.99137400  0.37283400  0.18620900  1.0
  O  O43  1  0.28584600  0.66859400  0.86654500  1.0
  O  O44  1  0.71415400  0.33140600  0.13345500  1.0
  O  O45  1  0.00281600  0.12106600  0.86947700  1.0
  O  O46  1  0.99718400  0.87893400  0.13052300  1.0
  O  O47  1  0.72742600  0.16797700  0.76666500  1.0
  O  O48  1  0.27257400  0.83202300  0.23333500  1.0
  O  O49  1  0.05449700  0.13411700  0.68513100  1.0
  O  O50  1  0.94550300  0.86588300  0.31486900  1.0
  O  O51  1  0.54306400  0.09171400  0.55849100  1.0
  O  O52  1  0.45693600  0.90828600  0.44150900  1.0
  O  O53  1  0.34691300  0.75375900  0.92458100  1.0
  O  O54  1  0.65308700  0.24624100  0.07541900  1.0
  O  O55  1  0.28987300  0.33241000  0.82192900  1.0
  O  O56  1  0.71012700  0.66759000  0.17807100  1.0
  O  O57  1  0.63375900  0.35154100  0.57198000  1.0
  O  O58  1  0.36624100  0.64845900  0.42802000  1.0
  O  O59  1  0.06730500  0.34472500  0.52712700  1.0
  O  O60  1  0.93269500  0.65527500  0.47287300  1.0
  O  O61  1  0.45010200  0.61080700  0.69499000  1.0
  O  O62  1  0.54989800  0.38919300  0.30501000  1.0
  O  O63  1  0.48552200  0.17828600  0.48468600  1.0
  O  O64  1  0.51447800  0.82171400  0.51531400  1.0
  O  O65  1  0.40059900  0.91398300  0.72075000  1.0
  O  O66  1  0.59940100  0.08601700  0.27925000  1.0

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