NaSrRe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631534 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NaSrRe2

MP-ID

mp-631534

Elements

Sites

Density

9.1551

g/cm³

Volume

87.61

Å³

Cell a

4.9853

Cell b

4.9853

Cell c

4.9853

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 11)

2θ	d (Å)	I	hkl
21.83	4.0705	4.2	(1,1,1)
25.26	3.5251	34.6	(1,1,0)
36.03	2.4926	100.0	(2,1,1)
42.53	2.1257	2.2	(2,2,1)
44.52	2.0352	10.6	(2,2,2)
51.87	1.7626	17.7	(2,2,0)
58.55	1.5765	14.4	(3,2,1)
64.78	1.4391	36.3	(3,3,2)
76.42	1.2463	11.3	(4,2,2)
82.00	1.1750	7.1	(4,3,3)
87.51	1.1147	16.4	(4,3,1)

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Energy Properties

Formation Energy/atom

2.04654

eV/atom

Energy/atom

-28.83623

eV/atom

Energy above Hull

2.0465

eV/atom

Uncorrected Energy

-4.9287

eV/atom

Volume/atom

21.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7569

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.500

Element Family

5d-TM

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

2.5525

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4801

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.060

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

Re-rich Multi-Component

Matrix Element

Re · 0.500

Related Tasks

Related computation task IDs (5)

aaadoaxy aaadwpck aaadxkvb aaaethnk aaafcues

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631534

Reference Citation

The crystal structure and related material properties of NaSrRe2 were obtained from the Materials Project database (MP-ID: mp-631534, 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_NaSrRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98527817
_cell_length_b   4.98527817
_cell_length_c   4.98527817
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSrRe2
_chemical_formula_sum   'Na1 Sr1 Re2'
_cell_volume   87.60990124
_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  0.50000000  0.50000000  0.50000000  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re2  1  0.75000000  0.75000000  0.75000000  1.0
  Re  Re3  1  0.25000000  0.25000000  0.25000000  1.0

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