Mg14CrSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026696 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CrSi

MP-ID

mp-1026696

Elements

Sites

Density

2.0275

g/cm³

Volume

344.28

Å³

Cell a

6.2445

Cell b

6.2253

Cell c

10.2160

α Angle

90.00

β Angle

90.00

γ Angle

119.90

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
8.66	10.2160	19.4	(0,0,1)
16.37	5.4134	4.1	(1,0,0)
16.43	5.3968	3.2	(1,-1,0)
17.36	5.1080	2.8	(0,0,2)
18.55	4.7833	5.2	(1,0,1)
18.59	4.7719	4.9	(1,-1,1)
23.95	3.7152	1.8	(1,0,2)
23.99	3.7098	2.9	(1,-1,2)
29.93	2.9859	1.7	(2,-1,1)
31.05	2.8799	1.6	(1,-1,3)
33.10	2.7067	24.4	(2,0,0)
33.20	2.6984	48.3	(2,-2,0)
33.64	2.6640	1.2	(2,-1,2)
34.37	2.6089	1.4	(2,-2,1)
35.14	2.5540	80.1	(0,0,4)
37.61	2.3917	100.0	(2,0,2)
37.70	2.3859	99.5	(2,-2,2)
37.70	2.3859	99.5	(0,2,2)
39.21	2.2975	1.1	(1,-2,3)
42.67	2.1189	1.0	(2,0,3)
42.76	2.1149	2.1	(2,-2,3)
44.33	2.0432	1.0	(0,0,5)
47.97	1.8965	1.0	(3,-2,2)
49.04	1.8576	15.1	(2,0,4)

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Energy Properties

Formation Energy/atom

0.11184

eV/atom

Energy/atom

-2.25722

eV/atom

Energy above Hull

0.1524

eV/atom

Uncorrected Energy

-2.2617

eV/atom

Volume/atom

21.52

Å³

c/a Ratio

1.6360

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2913

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012460

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

0.761

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026696

Reference Citation

The crystal structure and related material properties of Mg14CrSi were obtained from the Materials Project database (MP-ID: mp-1026696, 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   6.24447055
_cell_length_b   6.22530278
_cell_length_c   10.21603266
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.89851681
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrSi
_chemical_formula_sum   'Mg14 Cr1 Si1'
_cell_volume   344.28033079
_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  0.16734526  0.33367213  0.62500000  1.0
  Mg  Mg1  1  0.16815222  0.83407561  0.62500000  1.0
  Mg  Mg2  1  0.66948812  0.33597011  0.12500000  1.0
  Mg  Mg3  1  0.66568334  0.33225456  0.62500000  1.0
  Mg  Mg4  1  0.66948812  0.83351700  0.12500000  1.0
  Mg  Mg5  1  0.66568334  0.83342778  0.62500000  1.0
  Mg  Mg6  1  0.32901416  0.16514517  0.36544406  1.0
  Mg  Mg7  1  0.32901416  0.16514517  0.88455594  1.0
  Mg  Mg8  1  0.32901416  0.66386999  0.36544406  1.0
  Mg  Mg9  1  0.32901416  0.66386999  0.88455594  1.0
  Mg  Mg10  1  0.83749667  0.16874884  0.37098146  1.0
  Mg  Mg11  1  0.83749667  0.16874884  0.87901854  1.0
  Mg  Mg12  1  0.83719150  0.66859625  0.37310116  1.0
  Mg  Mg13  1  0.83719150  0.66859625  0.87689884  1.0
  Cr  Cr14  1  0.16520768  0.83260334  0.12500000  1.0
  Si  Si15  1  0.16351893  0.33175896  0.12500000  1.0

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