Na2FeSiCO7

High-Entropy Materials HEA

MP-ID: mp-772135 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Na2FeSiCO7

MP-ID

mp-772135

Elements

Sites

Density

2.6564

g/cm³

Volume

317.45

Å³

Cell a

6.5113

Cell b

5.2935

Cell c

9.2110

α Angle

89.31

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
9.60	9.2104	100.0	(0,0,1)
16.67	5.3168	43.8	(1,0,1)
19.24	4.6134	4.7	(0,1,1)
19.27	4.6052	3.2	(0,0,2)
19.44	4.5654	8.2	(0,1,-1)
21.64	4.1072	23.7	(1,1,0)
23.80	3.7381	14.5	(1,1,-1)
25.48	3.4953	33.0	(0,1,2)
25.80	3.4536	11.4	(0,1,-2)
27.40	3.2556	25.3	(2,0,0)
28.99	3.0796	2.7	(1,1,2)
29.09	3.0701	1.6	(0,0,3)
29.09	3.0695	5.7	(2,0,1)
29.27	3.0510	5.5	(1,1,-2)
33.57	2.6698	15.0	(0,1,3)
33.69	2.6600	14.2	(2,1,1)
33.72	2.6584	24.1	(2,0,2)
33.82	2.6507	14.3	(2,1,-1)
33.87	2.6465	27.6	(0,2,0)
33.93	2.6419	2.8	(0,1,-3)
35.17	2.5518	6.4	(0,2,1)
35.40	2.5355	1.7	(0,2,-1)
36.71	2.4480	11.7	(1,1,-3)
37.76	2.3823	1.8	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.16275

eV/atom

Energy/atom

-7.19987

eV/atom

Energy above Hull

0.0457

eV/atom

Uncorrected Energy

-6.6111

eV/atom

Volume/atom

13.23

Å³

c/a Ratio

1.4146

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2343

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2617

J/mol·K

Ω Parameter

0.7680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.037%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9796

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.404

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzidx aaadzbzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772135

Reference Citation

The crystal structure and related material properties of Na2FeSiCO7 were obtained from the Materials Project database (MP-ID: mp-772135, 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_Na2FeSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51124800
_cell_length_b   5.29347600
_cell_length_c   9.21102224
_cell_angle_alpha   89.30571734
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeSiCO7
_chemical_formula_sum   'Na4 Fe2 Si2 C2 O14'
_cell_volume   317.45423914
_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  0.50610800  0.76438400  0.76278700  1.0
  Na  Na1  1  0.99389200  0.76438400  0.76278700  1.0
  Na  Na2  1  0.49389200  0.23561600  0.23721300  1.0
  Na  Na3  1  0.00610800  0.23561600  0.23721300  1.0
  Fe  Fe4  1  0.25000000  0.20874700  0.63919500  1.0
  Fe  Fe5  1  0.75000000  0.79125300  0.36080500  1.0
  Si  Si6  1  0.75000000  0.29334600  0.56899000  1.0
  Si  Si7  1  0.25000000  0.70665400  0.43101000  1.0
  C  C8  1  0.25000000  0.27477700  0.92287000  1.0
  C  C9  1  0.75000000  0.72522300  0.07713000  1.0
  O  O10  1  0.75000000  0.71450600  0.94037900  1.0
  O  O11  1  0.25000000  0.05860100  0.85578100  1.0
  O  O12  1  0.25000000  0.47221600  0.83813500  1.0
  O  O13  1  0.95169200  0.22042600  0.66783600  1.0
  O  O14  1  0.54830800  0.22042600  0.66783600  1.0
  O  O15  1  0.25000000  0.85311800  0.58615400  1.0
  O  O16  1  0.75000000  0.60359000  0.53843800  1.0
  O  O17  1  0.25000000  0.39641000  0.46156200  1.0
  O  O18  1  0.75000000  0.14688200  0.41384600  1.0
  O  O19  1  0.45169200  0.77957400  0.33216400  1.0
  O  O20  1  0.04830800  0.77957400  0.33216400  1.0
  O  O21  1  0.75000000  0.52778400  0.16186500  1.0
  O  O22  1  0.75000000  0.94139900  0.14421900  1.0
  O  O23  1  0.25000000  0.28549400  0.05962100  1.0

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