Na2SrFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631880 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Na2SrFe

MP-ID

mp-631880

Elements

Sites

Density

2.8163

g/cm³

Volume

111.70

Å³

Cell a

5.4058

Cell b

5.4058

Cell c

5.4058

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
20.12	4.4138	4.7	(1,1,1)
23.27	3.8225	31.1	(1,1,0)
33.14	2.7029	100.0	(2,1,1)
39.08	2.3050	2.8	(2,2,1)
40.89	2.2069	9.2	(2,2,2)
47.58	1.9112	17.4	(2,2,0)
52.15	1.7539	1.3	(3,2,2)
53.61	1.7095	12.4	(3,2,1)
59.21	1.5605	34.7	(3,3,2)
63.20	1.4713	1.1	(3,3,3)
69.56	1.3514	10.4	(4,2,2)
73.25	1.2922	1.2	(4,3,2)
74.46	1.2742	6.0	(4,3,3)
79.25	1.2088	14.0	(4,3,1)
83.96	1.1525	3.6	(4,4,2)
88.64	1.1035	3.5	(4,4,4)

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Energy Properties

Formation Energy/atom

0.66645

eV/atom

Energy/atom

-2.54502

eV/atom

Energy above Hull

0.6665

eV/atom

Uncorrected Energy

-2.5450

eV/atom

Volume/atom

27.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

5.5595

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3869

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.401

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.229

Family

Na-rich Multi-Component

Matrix Element

Na · 0.500

Related Tasks

Related computation task IDs (5)

aaadpfgl aaadunse aaadyrpz aaaesmet aaafsgwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631880

Reference Citation

The crystal structure and related material properties of Na2SrFe were obtained from the Materials Project database (MP-ID: mp-631880, 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_Na2SrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40577053
_cell_length_b   5.40577053
_cell_length_c   5.40577053
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2SrFe
_chemical_formula_sum   'Na2 Sr1 Fe1'
_cell_volume   111.70119556
_cell_formula_units_Z   1
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  0.25000000  0.25000000  0.25000000  1.0
  Na  Na1  1  0.75000000  0.75000000  0.75000000  1.0
  Sr  Sr2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0

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