Na3CuSiCO7

High-Entropy Materials HEA

MP-ID: mp-771162 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Na3CuSiCO7

MP-ID

mp-771162

Elements

Sites

Density

3.0795

g/cm³

Volume

306.94

Å³

Cell a

6.5459

Cell b

5.1533

Cell c

9.1006

α Angle

88.99

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
9.72	9.0992	100.0	(0,0,1)
16.68	5.3137	46.7	(1,0,1)
19.51	4.5496	6.6	(0,0,2)
19.65	4.5179	25.9	(0,1,1)
19.95	4.4500	31.3	(0,1,-1)
21.95	4.0487	21.3	(1,1,0)
23.82	3.7359	11.9	(1,0,2)
23.93	3.7183	4.2	(1,1,1)
24.18	3.6801	7.4	(1,1,-1)
25.90	3.4407	30.0	(0,1,2)
26.36	3.3809	8.3	(0,1,-2)
27.25	3.2729	89.5	(2,0,0)
28.99	3.0798	1.0	(2,0,1)
29.33	3.0456	1.1	(1,1,2)
29.45	3.0331	18.3	(0,0,3)
29.74	3.0039	24.1	(1,1,-2)
33.74	2.6569	54.2	(2,0,2)
33.82	2.6505	45.0	(2,1,1)
34.00	2.6366	42.6	(2,1,-1)
34.03	2.6342	32.3	(0,1,3)
34.58	2.5939	5.3	(0,1,-3)
34.82	2.5762	75.7	(0,2,0)
36.07	2.4904	16.0	(0,2,1)
36.78	2.4438	1.3	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.06908

eV/atom

Energy/atom

-6.48573

eV/atom

Energy above Hull

0.0605

eV/atom

Uncorrected Energy

-6.1158

eV/atom

Volume/atom

11.81

Å³

c/a Ratio

1.3903

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7698

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012280

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

1.2636

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5058

J/mol·K

Ω Parameter

0.5780

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.880%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0474

smaller = more stable mixing

VEC

3.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.695

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7851

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhjt aaaczyau

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771162

Reference Citation

The crystal structure and related material properties of Na3CuSiCO7 were obtained from the Materials Project database (MP-ID: mp-771162, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Na3CuSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54588400
_cell_length_b   5.15325300
_cell_length_c   9.10060486
_cell_angle_alpha   88.98788154
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3CuSiCO7
_chemical_formula_sum   'Na6 Cu2 Si2 C2 O14'
_cell_volume   306.93913482
_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  0.75000000  0.23534300  0.91010100  1.0
  Na  Na1  1  0.99109500  0.74783300  0.73300400  1.0
  Na  Na2  1  0.50890500  0.74783300  0.73300400  1.0
  Na  Na3  1  0.49109500  0.25216700  0.26699600  1.0
  Na  Na4  1  0.00890500  0.25216700  0.26699600  1.0
  Na  Na5  1  0.25000000  0.76465700  0.08989900  1.0
  Cu  Cu6  1  0.25000000  0.21064300  0.65088900  1.0
  Cu  Cu7  1  0.75000000  0.78935700  0.34911100  1.0
  Si  Si8  1  0.75000000  0.29289100  0.57644100  1.0
  Si  Si9  1  0.25000000  0.70710900  0.42355900  1.0
  C  C10  1  0.25000000  0.27177800  0.94023300  1.0
  C  C11  1  0.75000000  0.72822200  0.05976700  1.0
  O  O12  1  0.75000000  0.71526000  0.91863200  1.0
  O  O13  1  0.25000000  0.04769700  0.87703100  1.0
  O  O14  1  0.25000000  0.48010500  0.85851800  1.0
  O  O15  1  0.94560300  0.22009800  0.68469000  1.0
  O  O16  1  0.55439700  0.22009800  0.68469000  1.0
  O  O17  1  0.75000000  0.60974800  0.54172300  1.0
  O  O18  1  0.25000000  0.85055700  0.58200200  1.0
  O  O19  1  0.75000000  0.14944300  0.41799800  1.0
  O  O20  1  0.25000000  0.39025200  0.45827700  1.0
  O  O21  1  0.44560300  0.77990200  0.31531000  1.0
  O  O22  1  0.05439700  0.77990200  0.31531000  1.0
  O  O23  1  0.75000000  0.51989500  0.14148200  1.0
  O  O24  1  0.75000000  0.95230300  0.12296900  1.0
  O  O25  1  0.25000000  0.28474000  0.08136800  1.0

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