Mg14ZrCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027844 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14ZrCr

MP-ID

mp-1027844

Elements

Sites

Density

2.2506

g/cm³

Volume

356.74

Å³

Cell a

6.3725

Cell b

6.3259

Cell c

10.1937

α Angle

90.00

β Angle

90.00

γ Angle

119.76

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
8.67	10.1937	79.5	(0,0,1)
16.02	5.5322	21.4	(1,0,0)
16.14	5.4917	5.8	(1,-1,0)
17.40	5.0968	16.1	(0,0,2)
18.25	4.8623	28.9	(1,0,1)
18.35	4.8347	8.5	(1,-1,1)
23.74	3.7485	13.7	(1,0,2)
23.82	3.7358	5.1	(1,-1,2)
26.23	3.3979	4.2	(0,0,3)
28.00	3.1862	1.6	(2,-1,0)
28.21	3.1630	4.9	(1,-2,0)
29.37	3.0411	3.3	(2,-1,1)
29.57	3.0209	8.6	(1,-2,1)
30.88	2.8954	7.5	(1,0,3)
30.95	2.8895	3.3	(1,-1,3)
32.37	2.7661	26.1	(2,0,0)
32.61	2.7459	52.1	(2,-2,0)
33.16	2.7017	2.2	(2,-1,2)
33.34	2.6875	6.3	(1,-2,2)
33.57	2.6695	5.8	(2,0,1)
33.81	2.6513	5.7	(2,-2,1)
33.81	2.6513	5.7	(0,2,1)
35.22	2.5484	75.1	(0,0,4)
36.98	2.4311	100.0	(2,0,2)

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Energy Properties

Formation Energy/atom

0.11197

eV/atom

Energy/atom

-2.45224

eV/atom

Energy above Hull

0.1150

eV/atom

Uncorrected Energy

-2.4522

eV/atom

Volume/atom

22.30

Å³

c/a Ratio

1.5996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8114

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010680

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

0.786

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027844

Reference Citation

The crystal structure and related material properties of Mg14ZrCr were obtained from the Materials Project database (MP-ID: mp-1027844, 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   6.37252164
_cell_length_b   6.32592285
_cell_length_c   10.19365784
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.75840449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrCr
_chemical_formula_sum   'Mg14 Zr1 Cr1'
_cell_volume   356.73689987
_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  0.16694731  0.33347315  0.62500000  1.0
  Mg  Mg1  1  0.16608053  0.83303977  0.62500000  1.0
  Mg  Mg2  1  0.66333050  0.32572566  0.12500000  1.0
  Mg  Mg3  1  0.66620168  0.33379805  0.62500000  1.0
  Mg  Mg4  1  0.66333050  0.83760384  0.12500000  1.0
  Mg  Mg5  1  0.66620168  0.83240263  0.62500000  1.0
  Mg  Mg6  1  0.32927118  0.16344265  0.37068668  1.0
  Mg  Mg7  1  0.32927118  0.16344265  0.87931332  1.0
  Mg  Mg8  1  0.32927118  0.66582953  0.37068668  1.0
  Mg  Mg9  1  0.32927118  0.66582953  0.87931332  1.0
  Mg  Mg10  1  0.83728526  0.16864313  0.37568743  1.0
  Mg  Mg11  1  0.83728526  0.16864313  0.87431257  1.0
  Mg  Mg12  1  0.83943143  0.66971622  0.36758436  1.0
  Mg  Mg13  1  0.83943143  0.66971622  0.88241564  1.0
  Zr  Zr14  1  0.16476822  0.33238361  0.12500000  1.0
  Cr  Cr15  1  0.17262146  0.83631023  0.12500000  1.0

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