Mg14ZrCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027834 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrCr

MP-ID

mp-1027834

Elements

Sites

Density

2.2493

g/cm³

Volume

356.94

Å³

Cell a

6.3822

Cell b

6.3822

Cell c

10.1186

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
8.74	10.1186	5.3	(0,0,0,1)
16.04	5.5272	32.3	(1,0,-1,0)
17.53	5.0593	8.0	(0,0,0,2)
18.29	4.8507	6.6	(1,0,-1,1)
23.84	3.7319	20.7	(1,0,-1,2)
27.96	3.1911	7.7	(2,-1,-1,0)
29.35	3.0434	2.4	(2,-1,-1,1)
31.06	2.8791	2.2	(1,0,-1,3)
32.40	2.7636	39.9	(2,0,-2,0)
33.19	2.6991	9.5	(2,-1,-1,2)
33.62	2.6660	1.6	(2,0,-2,1)
35.49	2.5296	37.3	(0,0,0,4)
37.07	2.4253	100.0	(2,0,-2,2)
37.07	2.4253	50.0	(0,2,-2,2)
39.16	2.3002	6.6	(1,0,-1,4)
43.31	2.0891	3.5	(3,-1,-2,0)
44.27	2.0459	1.5	(3,-1,-2,1)
45.77	1.9823	3.7	(2,-1,-1,4)
47.06	1.9309	2.8	(3,-1,-2,2)
47.06	1.9309	5.6	(2,1,-3,2)
48.81	1.8660	16.0	(2,0,-2,4)
48.81	1.8660	8.0	(0,2,-2,4)
49.47	1.8424	1.5	(3,0,-3,0)
52.89	1.7312	2.4	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

0.12411

eV/atom

Energy/atom

-2.44010

eV/atom

Energy above Hull

0.1272

eV/atom

Uncorrected Energy

-2.4401

eV/atom

Volume/atom

22.31

Å³

c/a Ratio

1.5854

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.2269

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014640

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

1.1071

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0845

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.748

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.778

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027834

Reference Citation

The crystal structure and related material properties of Mg14ZrCr were obtained from the Materials Project database (MP-ID: mp-1027834, 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_Mg14ZrCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38223778
_cell_length_b   6.38223726
_cell_length_c   10.11856475
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrCr
_chemical_formula_sum   'Mg14 Zr1 Cr1'
_cell_volume   356.94019829
_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  0.17351716  0.83675808  0.12500000  1.0
  Mg  Mg1  1  0.16667054  0.83333477  0.62500000  1.0
  Mg  Mg2  1  0.66324192  0.32648284  0.12500000  1.0
  Mg  Mg3  1  0.66666523  0.33332946  0.62500000  1.0
  Mg  Mg4  1  0.66324192  0.83675808  0.12500000  1.0
  Mg  Mg5  1  0.66666523  0.83333477  0.62500000  1.0
  Mg  Mg6  1  0.32901122  0.17098878  0.37730701  1.0
  Mg  Mg7  1  0.32901122  0.17098878  0.87269299  1.0
  Mg  Mg8  1  0.32901122  0.65802343  0.37730701  1.0
  Mg  Mg9  1  0.32901122  0.65802343  0.87269299  1.0
  Mg  Mg10  1  0.84197657  0.17098878  0.37730701  1.0
  Mg  Mg11  1  0.84197657  0.17098878  0.87269299  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37180151  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87819849  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Cr  Cr15  1  0.16666700  0.33333300  0.62500000  1.0

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