NaSrMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017357 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaSrMg6

MP-ID

mp-1017357

Elements

Sites

Density

1.9141

g/cm³

Volume

444.93

Å³

Cell a

5.4207

Cell b

6.6469

Cell c

12.3487

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

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
14.35	6.1743	9.7	(0,0,2)
15.14	5.8528	28.0	(0,1,1)
16.35	5.4207	11.4	(1,0,0)
21.82	4.0735	17.1	(1,0,2)
22.35	3.9770	27.2	(1,1,1)
25.45	3.4995	9.3	(0,1,3)
26.83	3.3234	3.7	(0,2,0)
28.92	3.0872	11.5	(0,0,4)
30.40	2.9401	11.4	(1,1,3)
30.55	2.9264	34.6	(0,2,2)
31.58	2.8333	4.8	(1,2,0)
33.05	2.7103	41.0	(2,0,0)
33.40	2.6826	66.7	(1,0,4)
34.84	2.5751	100.0	(1,2,2)
36.20	2.4818	2.2	(2,0,2)
36.54	2.4594	6.5	(2,1,1)
38.90	2.3151	3.8	(0,1,5)
39.86	2.2619	4.4	(0,2,4)
41.40	2.1808	2.8	(0,3,1)
42.17	2.1428	4.8	(2,1,3)
42.46	2.1290	3.6	(1,1,5)
43.07	2.1004	2.1	(2,2,0)
43.35	2.0874	2.3	(1,2,4)
44.00	2.0581	1.7	(0,0,6)

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Energy Properties

Formation Energy/atom

0.09722

eV/atom

Energy/atom

-5.36849

eV/atom

Energy above Hull

0.1417

eV/atom

Uncorrected Energy

-1.4840

eV/atom

Volume/atom

27.81

Å³

c/a Ratio

2.2781

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0084

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

4.3977

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1603

smaller = more stable mixing

VEC

1.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.210

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.654

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfxbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017357

Reference Citation

The crystal structure and related material properties of NaSrMg6 were obtained from the Materials Project database (MP-ID: mp-1017357, 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_NaSrMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42068200
_cell_length_b   6.64685500
_cell_length_c   12.34865200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSrMg6
_chemical_formula_sum   'Na2 Sr2 Mg12'
_cell_volume   444.92794850
_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  0.50000000  0.00000000  0.16880100  1.0
  Na  Na1  1  0.50000000  0.50000000  0.66880100  1.0
  Sr  Sr2  1  0.50000000  0.50000000  0.17266600  1.0
  Sr  Sr3  1  0.50000000  0.00000000  0.67266600  1.0
  Mg  Mg4  1  0.50000000  0.25424000  0.42206600  1.0
  Mg  Mg5  1  0.50000000  0.74576000  0.42206600  1.0
  Mg  Mg6  1  0.00000000  0.75636800  0.06898500  1.0
  Mg  Mg7  1  0.00000000  0.24363200  0.06898500  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33391400  1.0
  Mg  Mg9  1  0.00000000  0.50000000  0.34251300  1.0
  Mg  Mg10  1  0.50000000  0.75424000  0.92206600  1.0
  Mg  Mg11  1  0.50000000  0.24576000  0.92206600  1.0
  Mg  Mg12  1  0.00000000  0.25636800  0.56898500  1.0
  Mg  Mg13  1  0.00000000  0.74363200  0.56898500  1.0
  Mg  Mg14  1  0.00000000  0.50000000  0.83391400  1.0
  Mg  Mg15  1  0.00000000  0.00000000  0.84251300  1.0

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