Na3FeSiBO7

High-Entropy Materials HEA

MP-ID: mp-771318 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Na3FeSiBO7

MP-ID

mp-771318

Elements

Sites

Density

2.8933

g/cm³

Volume

316.47

Å³

Cell a

6.6951

Cell b

5.2773

Cell c

8.9621

α Angle

88.07

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
9.88	8.9570	100.0	(0,0,1)
16.53	5.3626	42.2	(1,0,1)
19.24	4.6134	25.9	(0,1,1)
19.82	4.4794	29.3	(0,1,-1)
19.82	4.4785	12.0	(0,0,2)
21.45	4.1431	10.4	(1,1,0)
23.42	3.7988	1.8	(1,1,1)
23.90	3.7230	8.2	(1,1,-1)
23.90	3.7225	8.9	(1,0,2)
25.66	3.4720	23.9	(0,1,2)
26.54	3.3585	9.8	(0,1,-2)
26.63	3.3475	82.0	(2,0,0)
29.76	3.0019	21.8	(1,1,-2)
29.93	2.9857	11.0	(0,0,3)
32.85	2.7268	4.2	(1,0,3)
33.06	2.7094	47.0	(2,1,1)
33.42	2.6815	41.5	(2,1,-1)
33.42	2.6813	47.6	(2,0,2)
34.00	2.6372	62.9	(0,2,0)
34.00	2.6366	29.6	(0,1,3)
35.03	2.5615	3.8	(0,1,-3)
35.15	2.5532	13.4	(0,2,1)
36.62	2.4537	1.2	(1,2,0)
37.31	2.4099	6.4	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.35075

eV/atom

Energy/atom

-6.90734

eV/atom

Energy above Hull

0.0228

eV/atom

Uncorrected Energy

-6.3639

eV/atom

Volume/atom

12.17

Å³

c/a Ratio

1.3386

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025280

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

1.0102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.042%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0597

smaller = more stable mixing

VEC

3.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7851

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhkz aaadzflw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771318

Reference Citation

The crystal structure and related material properties of Na3FeSiBO7 were obtained from the Materials Project database (MP-ID: mp-771318, 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_Na3FeSiBO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69508400
_cell_length_b   5.27729700
_cell_length_c   8.96209518
_cell_angle_alpha   88.06921183
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3FeSiBO7
_chemical_formula_sum   'Na6 Fe2 Si2 B2 O14'
_cell_volume   316.46849399
_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  0.23255400  0.91099900  1.0
  Na  Na1  1  0.99099500  0.74108100  0.73329500  1.0
  Na  Na2  1  0.50900500  0.74108100  0.73329500  1.0
  Na  Na3  1  0.49099500  0.25891900  0.26670500  1.0
  Na  Na4  1  0.00900500  0.25891900  0.26670500  1.0
  Na  Na5  1  0.25000000  0.76744600  0.08900100  1.0
  Fe  Fe6  1  0.25000000  0.21200500  0.65742500  1.0
  Fe  Fe7  1  0.75000000  0.78799500  0.34257500  1.0
  Si  Si8  1  0.75000000  0.27918300  0.57708800  1.0
  Si  Si9  1  0.25000000  0.72081700  0.42291200  1.0
  B  B10  1  0.25000000  0.26983100  0.93483100  1.0
  B  B11  1  0.75000000  0.73016900  0.06516900  1.0
  O  O12  1  0.75000000  0.68843200  0.91779000  1.0
  O  O13  1  0.25000000  0.03331800  0.87336900  1.0
  O  O14  1  0.25000000  0.46474700  0.82567300  1.0
  O  O15  1  0.94511800  0.21468700  0.68287500  1.0
  O  O16  1  0.55488200  0.21468700  0.68287500  1.0
  O  O17  1  0.75000000  0.58625800  0.52861800  1.0
  O  O18  1  0.25000000  0.87872800  0.57755100  1.0
  O  O19  1  0.75000000  0.12127200  0.42244900  1.0
  O  O20  1  0.25000000  0.41374200  0.47138200  1.0
  O  O21  1  0.44511800  0.78531300  0.31712500  1.0
  O  O22  1  0.05488200  0.78531300  0.31712500  1.0
  O  O23  1  0.75000000  0.53525300  0.17432700  1.0
  O  O24  1  0.75000000  0.96668200  0.12663100  1.0
  O  O25  1  0.25000000  0.31156800  0.08221000  1.0

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