Cu2H3NO6

High-Entropy Materials HEA

MP-ID: mp-766274 · Space group: P2_12_12_1 (#19)

Materials Project API

Basic Information

Formula

Cu2H3NO6

MP-ID

mp-766274

Elements

Sites

Density

3.3307

g/cm³

Volume

478.86

Å³

Cell a

6.1286

Cell b

13.7921

Cell c

5.6652

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12_1

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.84	6.8960	100.0	(0,2,0)
21.36	4.1601	2.0	(1,0,1)
21.36	4.1601	2.0	(1,0,-1)
25.00	3.5623	1.6	(1,2,1)
25.00	3.5621	1.6	(1,2,-1)
25.00	3.5621	1.6	(1,-2,-1)
25.00	3.5620	1.6	(1,-2,1)
25.84	3.4480	29.1	(0,4,0)
31.59	2.8326	8.0	(0,0,2)
33.24	2.6953	1.5	(2,0,1)
33.24	2.6953	1.5	(2,0,-1)
33.89	2.6453	6.2	(2,1,1)
33.89	2.6452	6.3	(2,-1,1)
33.89	2.6452	6.2	(2,1,-1)
33.89	2.6452	6.2	(2,-1,-1)
34.22	2.6202	8.9	(0,2,2)
34.22	2.6201	8.9	(0,2,-2)
35.77	2.5104	1.4	(2,2,1)
35.77	2.5104	1.4	(2,2,-1)
35.77	2.5103	1.4	(2,-2,1)
35.77	2.5103	1.4	(2,-2,-1)
37.29	2.4117	1.2	(0,3,2)
37.29	2.4116	1.2	(0,3,-2)
38.73	2.3252	7.4	(2,3,1)

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Energy Properties

Formation Energy/atom

-0.99353

eV/atom

Energy/atom

-5.69436

eV/atom

Energy above Hull

0.0246

eV/atom

Uncorrected Energy

-5.3509

eV/atom

Volume/atom

9.98

Å³

c/a Ratio

0.9244

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0008

μB

Mag. Ordering

FiM

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.083

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

1.1432

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.506%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6580

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfck aaaefujk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766274

Reference Citation

The crystal structure and related material properties of Cu2H3NO6 were obtained from the Materials Project database (MP-ID: mp-766274, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Cu2H3NO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12857000
_cell_length_b   13.79208301
_cell_length_c   5.66523400
_cell_angle_alpha   89.99748301
_cell_angle_beta   89.99883375
_cell_angle_gamma   89.99723297
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2H3NO6
_chemical_formula_sum   'Cu8 H12 N4 O24'
_cell_volume   478.85813019
_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
  Cu  Cu0  1  0.01370500  0.74850200  0.50858700  1.0
  Cu  Cu1  1  0.22812200  0.25248400  0.49873600  1.0
  Cu  Cu2  1  0.27143400  0.74749800  0.99885800  1.0
  Cu  Cu3  1  0.48622800  0.25157500  0.00884100  1.0
  Cu  Cu4  1  0.51370500  0.75159800  0.49099000  1.0
  Cu  Cu5  1  0.72808200  0.24751700  0.50116400  1.0
  Cu  Cu6  1  0.77226900  0.75249800  0.00134200  1.0
  Cu  Cu7  1  0.98624400  0.24839900  0.99123500  1.0
  H  H8  1  0.00890200  0.61020900  0.95054800  1.0
  H  H9  1  0.27779600  0.88207300  0.67877100  1.0
  H  H10  1  0.25175500  0.38117000  0.83199700  1.0
  H  H11  1  0.24828000  0.61879500  0.33191100  1.0
  H  H12  1  0.22218600  0.11795800  0.17864900  1.0
  H  H13  1  0.49107200  0.38977400  0.45062000  1.0
  H  H14  1  0.50894200  0.88979100  0.04946400  1.0
  H  H15  1  0.77785700  0.61793800  0.32123400  1.0
  H  H16  1  0.75168500  0.11883100  0.16800300  1.0
  H  H17  1  0.74837400  0.88119100  0.66812600  1.0
  H  H18  1  0.72211200  0.38204800  0.82137200  1.0
  H  H19  1  0.99108600  0.11022800  0.54940000  1.0
  N  N20  1  0.99617700  0.95449000  0.20239700  1.0
  N  N21  1  0.50378200  0.04549900  0.70241700  1.0
  N  N22  1  0.49616900  0.54552700  0.79765000  1.0
  N  N23  1  0.00379000  0.45449800  0.29760400  1.0
  O  O24  1  0.01731500  0.86223000  0.18693900  1.0
  O  O25  1  0.01782500  0.67673600  0.88863100  1.0
  O  O26  1  0.10391800  0.99900300  0.35928900  1.0
  O  O27  1  0.12896200  0.49783500  0.43812100  1.0
  O  O28  1  0.23158500  0.18922000  0.17680400  1.0
  O  O29  1  0.24062700  0.30971000  0.82527500  1.0
  O  O30  1  0.26020800  0.69028800  0.32638700  1.0
  O  O31  1  0.26919900  0.81072500  0.67572200  1.0
  O  O32  1  0.37103100  0.50215600  0.93813000  1.0
  O  O33  1  0.39606700  0.00100500  0.85923500  1.0
  O  O34  1  0.48214800  0.32321700  0.38883100  1.0
  O  O35  1  0.48272300  0.13777500  0.68688400  1.0
  O  O36  1  0.51729200  0.63776400  0.81310100  1.0
  O  O37  1  0.51787500  0.82328300  0.11130500  1.0
  O  O38  1  0.60392800  0.50100600  0.64072800  1.0
  O  O39  1  0.62896700  0.00215600  0.56187700  1.0
  O  O40  1  0.73125000  0.31077300  0.82325800  1.0
  O  O41  1  0.74030100  0.19027800  0.17473900  1.0
  O  O42  1  0.75899900  0.80962600  0.67376600  1.0
  O  O43  1  0.76799700  0.68925900  0.32415900  1.0
  O  O44  1  0.87106100  0.99784100  0.06185800  1.0
  O  O45  1  0.89608100  0.49900700  0.14074800  1.0
  O  O46  1  0.98219100  0.17679100  0.61119600  1.0
  O  O47  1  0.98269400  0.36222600  0.31310200  1.0

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