NaCa2V3(CuO6)2

High-Entropy Materials HEA

MP-ID: mp-694896 · Space group: I4_1/acd (#142)

Materials Project API

Basic Information

Formula

NaCa2V3(CuO6)2

MP-ID

mp-694896

Elements

Sites

Density

3.8905

g/cm³

Volume

981.78

Å³

Cell a

10.8446

Cell b

10.8446

Cell c

10.8446

α Angle

109.40

β Angle

109.40

γ Angle

109.61

Space Group

I4_1/acd

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Tetragonal I

Stability

Packing Fraction

0.7400

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
14.13	6.2665	3.4	(1,-1,1)
17.34	5.1144	5.7	(1,0,1)
17.36	5.1078	14.5	(1,1,0)
20.04	4.4311	17.4	(0,0,2)
20.06	4.4254	15.8	(2,0,0)
26.62	3.3490	2.3	(1,0,2)
26.63	3.3471	8.2	(2,0,1)
26.66	3.3441	1.9	(2,1,0)
28.49	3.1332	69.0	(2,-2,2)
28.56	3.1252	44.3	(2,2,-2)
31.93	2.8025	51.4	(1,-1,3)
31.95	2.8010	63.1	(3,-1,1)
32.00	2.7967	51.5	(3,1,-1)
33.55	2.6708	12.9	(1,1,2)
33.57	2.6692	18.0	(2,1,1)
35.09	2.5572	100.0	(2,0,2)
35.14	2.5539	42.9	(2,2,0)
36.56	2.4577	5.3	(1,0,3)
36.59	2.4557	6.4	(3,0,1)
36.62	2.4540	6.0	(3,1,0)
39.38	2.2880	1.8	(2,-1,3)
39.47	2.2833	1.7	(3,2,-1)
40.78	2.2127	1.1	(4,0,0)
44.57	2.0330	5.1	(3,-2,3)

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Energy Properties

Formation Energy/atom

-2.33270

eV/atom

Energy/atom

-7.34163

eV/atom

Energy above Hull

0.0492

eV/atom

Uncorrected Energy

-6.6744

eV/atom

Volume/atom

12.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9946

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008140

μB/Å³

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

1.2014

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9882

J/mol·K

Ω Parameter

6.8749

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0035

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.910

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7465

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabutlx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-694896

Reference Citation

The crystal structure and related material properties of NaCa2V3(CuO6)2 were obtained from the Materials Project database (MP-ID: mp-694896, 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_NaCa2V3(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.84457835
_cell_length_b   10.84457835
_cell_length_c   10.84457835
_cell_angle_alpha   109.40210108
_cell_angle_beta   109.40210108
_cell_angle_gamma   109.60954836
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2V3(CuO6)2
_chemical_formula_sum   'Na4 Ca8 V12 Cu8 O48'
_cell_volume   981.78009392
_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  0.50000000  0.00000000  0.50000000  1.0
  Na  Na1  1  0.25000000  0.25000000  0.00000000  1.0
  Na  Na2  1  0.00000000  0.50000000  0.50000000  1.0
  Na  Na3  1  0.75000000  0.75000000  0.00000000  1.0
  Ca  Ca4  1  0.75151700  0.12500000  0.12651700  1.0
  Ca  Ca5  1  0.87500000  0.00151700  0.62651700  1.0
  Ca  Ca6  1  0.25151700  0.12500000  0.62651700  1.0
  Ca  Ca7  1  0.87500000  0.50151700  0.12651700  1.0
  Ca  Ca8  1  0.37500000  0.24848300  0.37348300  1.0
  Ca  Ca9  1  0.99848300  0.62500000  0.87348300  1.0
  Ca  Ca10  1  0.49848300  0.62500000  0.37348300  1.0
  Ca  Ca11  1  0.37500000  0.74848300  0.87348300  1.0
  V  V12  1  0.00000000  0.00000000  0.00000000  1.0
  V  V13  1  0.37500000  0.99994900  0.12494900  1.0
  V  V14  1  0.00005100  0.12500000  0.37505100  1.0
  V  V15  1  0.87500000  0.25005100  0.87505100  1.0
  V  V16  1  0.50005100  0.12500000  0.87505100  1.0
  V  V17  1  0.75000000  0.25000000  0.50000000  1.0
  V  V18  1  0.50000000  0.50000000  0.00000000  1.0
  V  V19  1  0.74994900  0.62500000  0.62494900  1.0
  V  V20  1  0.37500000  0.49994900  0.62494900  1.0
  V  V21  1  0.24994900  0.62500000  0.12494900  1.0
  V  V22  1  0.87500000  0.75005100  0.37505100  1.0
  V  V23  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu24  1  0.62500000  0.87500000  0.75000000  1.0
  Cu  Cu25  1  0.12500000  0.87500000  0.75000000  1.0
  Cu  Cu26  1  0.62500000  0.87500000  0.25000000  1.0
  Cu  Cu27  1  0.12500000  0.87500000  0.25000000  1.0
  Cu  Cu28  1  0.62500000  0.37500000  0.75000000  1.0
  Cu  Cu29  1  0.62500000  0.37500000  0.25000000  1.0
  Cu  Cu30  1  0.12500000  0.37500000  0.75000000  1.0
  Cu  Cu31  1  0.12500000  0.37500000  0.25000000  1.0
  O  O32  1  0.81693900  0.97973000  0.23734800  1.0
  O  O33  1  0.02306000  0.89273600  0.56007000  1.0
  O  O34  1  0.03190800  0.98760400  0.84880400  1.0
  O  O35  1  0.81689600  0.96809200  0.95569600  1.0
  O  O36  1  0.52306000  0.96299000  0.13032400  1.0
  O  O37  1  0.53701000  0.97694000  0.86967600  1.0
  O  O38  1  0.72973000  0.06693900  0.73734800  1.0
  O  O39  1  0.91733400  0.28701000  0.06007000  1.0
  O  O40  1  0.03701000  0.16733400  0.56007000  1.0
  O  O41  1  0.02027000  0.25761800  0.83720900  1.0
  O  O42  1  0.42040900  0.18306100  0.16279100  1.0
  O  O43  1  0.23760400  0.88880000  0.45569600  1.0
  O  O44  1  0.71809200  0.06689600  0.45569600  1.0
  O  O45  1  0.31693900  0.07959100  0.83720900  1.0
  O  O46  1  0.64273600  0.27306000  0.06007000  1.0
  O  O47  1  0.13880000  0.18310400  0.15119600  1.0
  O  O48  1  0.50761800  0.17040900  0.73734800  1.0
  O  O49  1  0.32959100  0.99238200  0.26265200  1.0
  O  O50  1  0.00761800  0.27027000  0.33720900  1.0
  O  O51  1  0.83266600  0.39273600  0.86967600  1.0
  O  O52  1  0.93310400  0.38880000  0.65119600  1.0
  O  O53  1  0.61120000  0.26239600  0.54430400  1.0
  O  O54  1  0.51239600  0.46809200  0.15119600  1.0
  O  O55  1  0.14273600  0.08266600  0.36967600  1.0
  O  O56  1  0.10726400  0.66733400  0.13032400  1.0
  O  O57  1  0.73760400  0.28190800  0.34880400  1.0
  O  O58  1  0.63880000  0.48760400  0.95569600  1.0
  O  O59  1  0.31689600  0.36120000  0.84880400  1.0
  O  O60  1  0.41733400  0.35726400  0.63032400  1.0
  O  O61  1  0.24238200  0.47973000  0.16279100  1.0
  O  O62  1  0.92040900  0.75761800  0.23734800  1.0
  O  O63  1  0.74238200  0.57959100  0.76265200  1.0
  O  O64  1  0.11120000  0.56689600  0.34880400  1.0
  O  O65  1  0.60726400  0.47694000  0.43993000  1.0
  O  O66  1  0.93306100  0.67040900  0.66279100  1.0
  O  O67  1  0.53190800  0.68310400  0.04430400  1.0
  O  O68  1  0.01239600  0.86120000  0.04430400  1.0
  O  O69  1  0.82959100  0.56693900  0.33720900  1.0
  O  O70  1  0.22973000  0.49238200  0.66279100  1.0
  O  O71  1  0.21299000  0.58266600  0.93993000  1.0
  O  O72  1  0.33266600  0.46299000  0.43993000  1.0
  O  O73  1  0.52027000  0.68306100  0.76265200  1.0
  O  O74  1  0.71299000  0.77306000  0.63032400  1.0
  O  O75  1  0.72694000  0.78701000  0.36967600  1.0
  O  O76  1  0.43310400  0.78190800  0.54430400  1.0
  O  O77  1  0.22694000  0.85726400  0.93993000  1.0
  O  O78  1  0.21809200  0.76239600  0.65119600  1.0
  O  O79  1  0.43306100  0.77027000  0.26265200  1.0

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