SrMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016514 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrMg6C

MP-ID

mp-1016514

Elements

Sites

Density

2.1592

g/cm³

Volume

377.55

Å³

Cell a

3.5641

Cell b

6.2167

Cell c

17.0398

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
10.38	8.5199	28.8	(0,0,2)
15.17	5.8401	43.9	(0,1,1)
20.85	4.2599	24.6	(0,0,4)
21.19	4.1933	31.1	(0,1,3)
24.98	3.5641	15.6	(1,0,0)
27.12	3.2880	43.8	(1,0,2)
28.72	3.1083	5.1	(0,2,0)
29.36	3.0423	59.2	(1,1,1)
29.90	2.9884	63.9	(0,1,5)
30.62	2.9201	100.0	(0,2,2)
31.50	2.8400	22.4	(0,0,6)
32.76	2.7336	89.0	(1,0,4)
32.98	2.7157	45.6	(1,1,3)
35.76	2.5110	20.6	(0,2,4)
38.43	2.3426	11.6	(1,2,0)
39.35	2.2899	23.5	(1,1,5)
39.77	2.2667	23.5	(0,1,7)
39.91	2.2588	77.7	(1,2,2)
40.62	2.2211	10.2	(1,0,6)
42.44	2.1300	4.8	(0,0,8)
43.15	2.0966	2.7	(0,2,6)
44.02	2.0571	1.9	(0,3,1)
44.12	2.0527	17.4	(1,2,4)
46.66	1.9467	8.8	(0,3,3)

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Energy Properties

Formation Energy/atom

0.30947

eV/atom

Energy/atom

-5.95412

eV/atom

Energy above Hull

0.3587

eV/atom

Uncorrected Energy

-2.2488

eV/atom

Volume/atom

23.60

Å³

c/a Ratio

4.7810

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.125

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

0.5896

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.778%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4431

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfvvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016514

Reference Citation

The crystal structure and related material properties of SrMg6C were obtained from the Materials Project database (MP-ID: mp-1016514, 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_SrMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56409800
_cell_length_b   6.21664700
_cell_length_c   17.03976600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6C
_chemical_formula_sum   'Sr2 Mg12 C2'
_cell_volume   377.54565026
_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
  Sr  Sr0  1  0.00000000  0.50000000  0.28423700  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.78423700  1.0
  Mg  Mg2  1  0.00000000  0.28215200  0.09206700  1.0
  Mg  Mg3  1  0.00000000  0.71784800  0.09206700  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.34558400  1.0
  Mg  Mg5  1  0.50000000  0.75205500  0.45785000  1.0
  Mg  Mg6  1  0.50000000  0.24794500  0.45785000  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.20546500  1.0
  Mg  Mg8  1  0.00000000  0.78215200  0.59206700  1.0
  Mg  Mg9  1  0.00000000  0.21784800  0.59206700  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.84558400  1.0
  Mg  Mg11  1  0.50000000  0.25205500  0.95785000  1.0
  Mg  Mg12  1  0.50000000  0.74794500  0.95785000  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.70546500  1.0
  C  C14  1  0.50000000  0.50000000  0.06487900  1.0
  C  C15  1  0.50000000  0.00000000  0.56487900  1.0

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