SrMg6Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021905 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrMg6Ni

MP-ID

mp-1021905

Elements

Sites

Density

2.4285

g/cm³

Volume

199.76

Å³

Cell a

7.7758

Cell b

7.7758

Cell c

4.4853

α Angle

90.00

β Angle

90.00

γ Angle

132.56

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
12.43	7.1188	8.9	(1,-1,0)
15.47	5.7278	78.7	(1,0,0)
19.79	4.4853	1.2	(0,0,1)
23.44	3.7948	43.8	(1,-1,1)
23.53	3.7811	2.5	(2,-1,0)
25.02	3.5594	8.5	(2,-2,0)
25.22	3.5314	24.3	(1,0,1)
28.53	3.1282	10.7	(1,1,0)
30.93	2.8909	88.8	(2,-1,1)
31.23	2.8639	40.1	(2,0,0)
32.10	2.7881	42.5	(2,-2,1)
34.61	2.5917	45.0	(3,-2,0)
37.25	2.4138	100.0	(2,0,1)
37.92	2.3729	14.3	(3,-3,0)
38.31	2.3497	5.7	(3,-1,0)
40.19	2.2440	9.0	(3,-2,1)
40.21	2.2426	38.0	(0,0,2)
43.33	2.0883	11.6	(1,0,2)
43.48	2.0814	20.5	(3,-1,1)
43.88	2.0634	4.8	(2,1,0)
46.98	1.9343	11.0	(4,-3,0)
47.95	1.8974	2.8	(2,-2,2)
48.57	1.8746	4.8	(2,1,1)
50.04	1.8226	4.4	(1,1,2)

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Energy Properties

Formation Energy/atom

0.10076

eV/atom

Energy/atom

-2.05616

eV/atom

Energy above Hull

0.1872

eV/atom

Uncorrected Energy

-2.0562

eV/atom

Volume/atom

24.97

Å³

c/a Ratio

0.5768

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.8477

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.850%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2456

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaeaeug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021905

Reference Citation

The crystal structure and related material properties of SrMg6Ni were obtained from the Materials Project database (MP-ID: mp-1021905, 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_SrMg6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77578059
_cell_length_b   7.77578059
_cell_length_c   4.48524800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.55626351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6Ni
_chemical_formula_sum   'Sr1 Mg6 Ni1'
_cell_volume   199.76259337
_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
  Sr  Sr0  1  0.28175700  0.71824300  0.50000000  1.0
  Mg  Mg1  1  0.20229600  0.30494400  0.00000000  1.0
  Mg  Mg2  1  0.69505600  0.79770400  0.00000000  1.0
  Mg  Mg3  1  0.69480800  0.30519200  0.00000000  1.0
  Mg  Mg4  1  0.32065100  0.16521300  0.50000000  1.0
  Mg  Mg5  1  0.83478700  0.67934900  0.50000000  1.0
  Mg  Mg6  1  0.86644300  0.13355700  0.50000000  1.0
  Ni  Ni7  1  0.10420100  0.89579900  0.00000000  1.0

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