SrMg14Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026550 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

SrMg14Bi

MP-ID

mp-1026550

Elements

Sites

Density

2.6299

g/cm³

Volume

402.12

Å³

Cell a

6.5931

Cell b

6.5931

Cell c

10.6818

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
8.28	10.6818	18.6	(0,0,0,1)
15.52	5.7098	60.8	(1,0,-1,0)
16.60	5.3409	18.4	(0,0,0,2)
17.61	5.0355	22.6	(1,0,-1,1)
22.80	3.9005	55.9	(1,0,-1,2)
25.01	3.5606	1.5	(0,0,0,3)
27.05	3.2966	6.0	(2,-1,-1,0)
27.05	3.2966	11.9	(1,1,-2,0)
28.33	3.1500	7.0	(2,-1,-1,1)
29.57	3.0213	6.3	(1,0,-1,3)
31.33	2.8549	31.9	(2,0,-2,0)
31.90	2.8052	7.8	(2,-1,-1,2)
31.90	2.8052	15.7	(1,1,-2,2)
32.46	2.7581	3.5	(2,0,-2,1)
32.46	2.7581	1.7	(0,2,-2,1)
33.56	2.6705	25.1	(0,0,0,4)
35.66	2.5178	100.0	(2,0,-2,2)
37.17	2.4190	4.3	(2,-1,-1,3)
37.17	2.4190	15.1	(1,0,-1,4)
40.50	2.2273	2.1	(2,0,-2,3)
40.50	2.2273	1.1	(0,2,-2,3)
41.86	2.1581	12.4	(3,-1,-2,0)
42.75	2.1154	5.4	(3,-1,-2,1)
43.62	2.0750	10.2	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

0.05408

eV/atom

Energy/atom

-1.72149

eV/atom

Energy above Hull

0.1665

eV/atom

Uncorrected Energy

-1.7215

eV/atom

Volume/atom

25.13

Å³

c/a Ratio

1.6202

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.8791

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.958%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1978

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.976

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.711

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026550

Reference Citation

The crystal structure and related material properties of SrMg14Bi were obtained from the Materials Project database (MP-ID: mp-1026550, 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_SrMg14Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59310330
_cell_length_b   6.59310273
_cell_length_c   10.68178833
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg14Bi
_chemical_formula_sum   'Sr1 Mg14 Bi1'
_cell_volume   402.11873714
_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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.17309157  0.83654529  0.12500000  1.0
  Mg  Mg2  1  0.16254252  0.83127076  0.62500000  1.0
  Mg  Mg3  1  0.66345471  0.32690843  0.12500000  1.0
  Mg  Mg4  1  0.66872924  0.33745748  0.62500000  1.0
  Mg  Mg5  1  0.66345471  0.83654529  0.12500000  1.0
  Mg  Mg6  1  0.66872924  0.83127076  0.62500000  1.0
  Mg  Mg7  1  0.33799686  0.16200314  0.37909867  1.0
  Mg  Mg8  1  0.33799686  0.16200314  0.87090133  1.0
  Mg  Mg9  1  0.33799686  0.67599473  0.37909867  1.0
  Mg  Mg10  1  0.33799686  0.67599473  0.87090133  1.0
  Mg  Mg11  1  0.82400527  0.16200314  0.37909867  1.0
  Mg  Mg12  1  0.82400527  0.16200314  0.87090133  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37019800  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87980200  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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