Na2Fe(Si2O5)3

High-Entropy Materials HEA

MP-ID: mp-780575 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Na2Fe(Si2O5)3

MP-ID

mp-780575

Elements

Sites

Density

2.6439

g/cm³

Volume

1,282.06

Å³

Cell a

11.3223

Cell b

11.3223

Cell c

10.2246

α Angle

90.00

β Angle

90.00

γ Angle

102.01

Space Group

Cmce

Point Group

mmm

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
10.05	8.7995	1.1	(1,-1,0)
12.42	7.1248	18.6	(1,1,0)
13.28	6.6696	4.3	(1,-1,1)
18.22	4.8691	24.9	(2,0,1)
19.12	4.6416	4.8	(1,0,2)
20.09	4.4204	100.0	(1,-1,2)
20.18	4.3997	53.6	(2,-2,0)
21.39	4.1537	34.4	(1,1,2)
23.69	3.7562	4.4	(2,0,2)
23.77	3.7435	1.3	(3,-1,0)
23.92	3.7205	18.2	(2,-1,2)
25.00	3.5624	35.5	(2,2,0)
25.34	3.5153	28.5	(3,-1,1)
26.73	3.3348	1.8	(2,-2,2)
27.00	3.3021	4.2	(3,1,0)
27.38	3.2574	33.5	(1,0,3)
27.52	3.2409	34.4	(3,-2,1)
28.40	3.1423	54.1	(3,1,1)
29.58	3.0203	2.0	(3,-1,2)
29.85	2.9928	2.5	(3,0,2)
30.48	2.9332	4.7	(3,-3,0)
30.59	2.9228	46.4	(2,2,2)
30.81	2.9025	5.9	(2,0,3)
31.49	2.8409	10.5	(3,-2,2)

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Energy Properties

Formation Energy/atom

-2.83610

eV/atom

Energy/atom

-7.74964

eV/atom

Energy above Hull

0.0728

eV/atom

Uncorrected Energy

-7.2263

eV/atom

Volume/atom

13.35

Å³

c/a Ratio

0.9031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0192

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9798

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1462

J/mol·K

Ω Parameter

1.0436

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8881

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.390

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7068

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabwuiz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780575

Reference Citation

The crystal structure and related material properties of Na2Fe(Si2O5)3 were obtained from the Materials Project database (MP-ID: mp-780575, 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_Na2Fe(Si2O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.32227206
_cell_length_b   11.32227206
_cell_length_c   10.22460700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.00648125
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Fe(Si2O5)3
_chemical_formula_sum   'Na8 Fe4 Si24 O60'
_cell_volume   1282.05821448
_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  0.02611900  0.47388100  0.25000000  1.0
  Na  Na1  1  0.47388100  0.02611900  0.75000000  1.0
  Na  Na2  1  0.58373700  0.41626300  0.24914200  1.0
  Na  Na3  1  0.08373700  0.91626300  0.25085800  1.0
  Na  Na4  1  0.41626300  0.58373700  0.75085800  1.0
  Na  Na5  1  0.91626300  0.08373700  0.74914200  1.0
  Na  Na6  1  0.52611900  0.97388100  0.25000000  1.0
  Na  Na7  1  0.97388100  0.52611900  0.75000000  1.0
  Fe  Fe8  1  0.33414800  0.16585200  0.25000000  1.0
  Fe  Fe9  1  0.16585200  0.33414800  0.75000000  1.0
  Fe  Fe10  1  0.83414800  0.66585200  0.25000000  1.0
  Fe  Fe11  1  0.66585200  0.83414800  0.75000000  1.0
  Si  Si12  1  0.04150300  0.18591400  0.30677200  1.0
  Si  Si13  1  0.18591400  0.04150300  0.69322800  1.0
  Si  Si14  1  0.31408600  0.45849700  0.19322800  1.0
  Si  Si15  1  0.45849700  0.31408600  0.80677200  1.0
  Si  Si16  1  0.07576500  0.69761300  0.45993800  1.0
  Si  Si17  1  0.57576500  0.19761300  0.04006200  1.0
  Si  Si18  1  0.19761300  0.57576500  0.95993800  1.0
  Si  Si19  1  0.69761300  0.07576500  0.54006200  1.0
  Si  Si20  1  0.25439500  0.51938900  0.48595500  1.0
  Si  Si21  1  0.51938900  0.25439500  0.51404500  1.0
  Si  Si22  1  0.75439500  0.01938900  0.01404500  1.0
  Si  Si23  1  0.01938900  0.75439500  0.98595500  1.0
  Si  Si24  1  0.48061100  0.74560500  0.48595500  1.0
  Si  Si25  1  0.24560500  0.98061100  0.98595500  1.0
  Si  Si26  1  0.98061100  0.24560500  0.01404500  1.0
  Si  Si27  1  0.74560500  0.48061100  0.51404500  1.0
  Si  Si28  1  0.30238700  0.92423500  0.45993800  1.0
  Si  Si29  1  0.92423500  0.30238700  0.54006200  1.0
  Si  Si30  1  0.42423500  0.80238700  0.95993800  1.0
  Si  Si31  1  0.80238700  0.42423500  0.04006200  1.0
  Si  Si32  1  0.68591400  0.54150300  0.80677200  1.0
  Si  Si33  1  0.54150300  0.68591400  0.19322800  1.0
  Si  Si34  1  0.81408600  0.95849700  0.30677200  1.0
  Si  Si35  1  0.95849700  0.81408600  0.69322800  1.0
  O  O36  1  0.02766800  0.25280200  0.16606000  1.0
  O  O37  1  0.25280200  0.02766800  0.83394000  1.0
  O  O38  1  0.00448900  0.28164000  0.41180700  1.0
  O  O39  1  0.28164000  0.00448900  0.58819300  1.0
  O  O40  1  0.15454200  0.17122200  0.66952400  1.0
  O  O41  1  0.17122200  0.15454200  0.33047600  1.0
  O  O42  1  0.08391400  0.24774100  0.90668700  1.0
  O  O43  1  0.24774100  0.08391400  0.09331300  1.0
  O  O44  1  0.25225900  0.41608600  0.59331300  1.0
  O  O45  1  0.41608600  0.25225900  0.40668700  1.0
  O  O46  1  0.32877800  0.34545800  0.83047600  1.0
  O  O47  1  0.34545800  0.32877800  0.16952400  1.0
  O  O48  1  0.50133200  0.16352900  0.17324100  1.0
  O  O49  1  0.00133200  0.66352900  0.32675900  1.0
  O  O50  1  0.16352900  0.50133200  0.82675900  1.0
  O  O51  1  0.66352900  0.00133200  0.67324100  1.0
  O  O52  1  0.21836000  0.49551100  0.08819300  1.0
  O  O53  1  0.49551100  0.21836000  0.91180700  1.0
  O  O54  1  0.47233200  0.24719800  0.66606000  1.0
  O  O55  1  0.24719800  0.47233200  0.33394000  1.0
  O  O56  1  0.13974600  0.58624600  0.50341000  1.0
  O  O57  1  0.08624600  0.63974600  0.00341000  1.0
  O  O58  1  0.63974600  0.08624600  0.99659000  1.0
  O  O59  1  0.58624600  0.13974600  0.49659000  1.0
  O  O60  1  0.67794200  0.32205800  0.06635100  1.0
  O  O61  1  0.12057900  0.87942100  0.01086800  1.0
  O  O62  1  0.17794200  0.82205800  0.43364900  1.0
  O  O63  1  0.05699000  0.94301000  0.68978900  1.0
  O  O64  1  0.44301000  0.55699000  0.18978900  1.0
  O  O65  1  0.32205800  0.67794200  0.93364900  1.0
  O  O66  1  0.94301000  0.05699000  0.31021100  1.0
  O  O67  1  0.37942100  0.62057900  0.51086800  1.0
  O  O68  1  0.55699000  0.44301000  0.81021100  1.0
  O  O69  1  0.87942100  0.12057900  0.98913200  1.0
  O  O70  1  0.62057900  0.37942100  0.48913200  1.0
  O  O71  1  0.82205800  0.17794200  0.56635100  1.0
  O  O72  1  0.41375400  0.86025400  0.50341000  1.0
  O  O73  1  0.36025400  0.91375400  0.00341000  1.0
  O  O74  1  0.86025400  0.41375400  0.49659000  1.0
  O  O75  1  0.91375400  0.36025400  0.99659000  1.0
  O  O76  1  0.52766800  0.75280200  0.33394000  1.0
  O  O77  1  0.75280200  0.52766800  0.66606000  1.0
  O  O78  1  0.50448900  0.78164000  0.08819300  1.0
  O  O79  1  0.78164000  0.50448900  0.91180700  1.0
  O  O80  1  0.33647100  0.99866800  0.32675900  1.0
  O  O81  1  0.49866800  0.83647100  0.82675900  1.0
  O  O82  1  0.99866800  0.33647100  0.67324100  1.0
  O  O83  1  0.83647100  0.49866800  0.17324100  1.0
  O  O84  1  0.67122200  0.65454200  0.16952400  1.0
  O  O85  1  0.65454200  0.67122200  0.83047600  1.0
  O  O86  1  0.58391400  0.74774100  0.59331300  1.0
  O  O87  1  0.74774100  0.58391400  0.40668700  1.0
  O  O88  1  0.75225900  0.91608600  0.90668700  1.0
  O  O89  1  0.91608600  0.75225900  0.09331300  1.0
  O  O90  1  0.82877800  0.84545800  0.66952400  1.0
  O  O91  1  0.84545800  0.82877800  0.33047600  1.0
  O  O92  1  0.71836000  0.99551100  0.41180700  1.0
  O  O93  1  0.99551100  0.71836000  0.58819300  1.0
  O  O94  1  0.74719800  0.97233200  0.16606000  1.0
  O  O95  1  0.97233200  0.74719800  0.83394000  1.0

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