Mg14CrSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026694 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrSi

MP-ID

mp-1026694

Elements

Sites

Density

2.0191

g/cm³

Volume

345.70

Å³

Cell a

6.2346

Cell b

6.2346

Cell c

10.2695

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
8.61	10.2695	3.4	(0,0,0,1)
16.42	5.3993	5.7	(1,0,-1,0)
17.27	5.1348	1.3	(0,0,0,2)
18.57	4.7791	2.5	(1,0,-1,1)
18.57	4.7791	1.2	(0,1,-1,1)
23.92	3.7209	2.8	(1,0,-1,2)
28.64	3.1173	1.1	(2,-1,-1,0)
29.96	2.9829	1.3	(2,-1,-1,1)
33.18	2.6997	24.2	(2,0,-2,0)
33.18	2.6997	12.1	(0,2,-2,0)
33.63	2.6647	1.3	(2,-1,-1,2)
34.95	2.5674	41.2	(0,0,0,4)
37.64	2.3895	100.0	(2,0,-2,2)
37.64	2.3895	50.0	(0,2,-2,2)
38.84	2.3186	1.1	(1,0,-1,4)
47.97	1.8965	1.4	(3,-1,-2,2)
48.96	1.8604	23.0	(2,0,-2,4)
59.29	1.5587	24.7	(4,-2,-2,0)
64.46	1.4456	28.4	(2,0,-2,6)
69.66	1.3498	3.7	(4,0,-4,0)
70.71	1.3324	28.1	(4,-2,-2,4)
72.39	1.3055	13.0	(4,0,-4,2)
72.39	1.3055	6.5	(0,4,-4,2)
73.82	1.2837	4.1	(0,0,0,8)

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Energy Properties

Formation Energy/atom

0.12038

eV/atom

Energy/atom

-2.24868

eV/atom

Energy above Hull

0.1609

eV/atom

Uncorrected Energy

-2.2531

eV/atom

Volume/atom

21.61

Å³

c/a Ratio

1.6472

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6540

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013460

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

0.063

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

0.5578

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.083%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1611

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.755

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026694

Reference Citation

The crystal structure and related material properties of Mg14CrSi were obtained from the Materials Project database (MP-ID: mp-1026694, 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_Mg14CrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23462195
_cell_length_b   6.23462147
_cell_length_c   10.26954271
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrSi
_chemical_formula_sum   'Mg14 Cr1 Si1'
_cell_volume   345.70203844
_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
  Mg  Mg0  1  0.16553898  0.83276899  0.12500000  1.0
  Mg  Mg1  1  0.16663472  0.83331686  0.62500000  1.0
  Mg  Mg2  1  0.66723101  0.33446102  0.12500000  1.0
  Mg  Mg3  1  0.66668314  0.33336528  0.62500000  1.0
  Mg  Mg4  1  0.66723101  0.83276899  0.12500000  1.0
  Mg  Mg5  1  0.66668314  0.83331686  0.62500000  1.0
  Mg  Mg6  1  0.32991218  0.17008782  0.37546333  1.0
  Mg  Mg7  1  0.32991218  0.17008782  0.87453667  1.0
  Mg  Mg8  1  0.32991218  0.65982536  0.37546333  1.0
  Mg  Mg9  1  0.32991218  0.65982536  0.87453667  1.0
  Mg  Mg10  1  0.84017464  0.17008782  0.37546333  1.0
  Mg  Mg11  1  0.84017464  0.17008782  0.87453667  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37641553  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87358447  1.0
  Cr  Cr14  1  0.16666700  0.33333300  0.62500000  1.0
  Si  Si15  1  0.16666700  0.33333300  0.12500000  1.0

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