Mg14ZrCo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028018 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14ZrCo

MP-ID

mp-1028018

Elements

Sites

Density

2.3792

g/cm³

Volume

342.29

Å³

Cell a

6.3914

Cell b

6.0705

Cell c

10.0248

α Angle

90.00

β Angle

90.00

γ Angle

118.35

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
8.82	10.0248	64.6	(0,0,1)
15.76	5.6247	17.7	(1,0,0)
16.59	5.3423	2.2	(1,-1,0)
17.69	5.0124	12.1	(0,0,2)
18.08	4.9053	20.8	(1,0,1)
18.82	4.7146	2.0	(1,-1,1)
23.78	3.7421	7.9	(1,0,2)
24.35	3.6554	2.2	(1,-1,2)
26.68	3.3416	1.4	(0,0,3)
29.38	3.0400	3.0	(2,-1,1)
29.43	3.0353	3.2	(1,-2,0)
30.78	2.9050	5.9	(1,-2,1)
31.13	2.8728	4.9	(1,0,3)
31.58	2.8330	4.8	(1,-1,3)
31.82	2.8123	8.9	(2,0,0)
33.08	2.7078	3.1	(2,0,1)
33.29	2.6913	2.8	(2,-1,2)
33.55	2.6711	19.0	(2,-2,0)
33.55	2.6711	19.0	(0,2,0)
34.55	2.5963	4.4	(1,-2,2)
34.76	2.5811	7.7	(2,-2,1)
35.83	2.5062	41.7	(0,0,4)
36.64	2.4527	69.7	(2,0,2)
38.18	2.3573	100.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.09495

eV/atom

Energy/atom

-2.31178

eV/atom

Energy above Hull

0.1299

eV/atom

Uncorrected Energy

-2.3118

eV/atom

Volume/atom

21.39

Å³

c/a Ratio

1.5685

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6533

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001910

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

0.4769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.368%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1377

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.492

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.776

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmte

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028018

Reference Citation

The crystal structure and related material properties of Mg14ZrCo were obtained from the Materials Project database (MP-ID: mp-1028018, 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_Mg14ZrCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39136076
_cell_length_b   6.07049010
_cell_length_c   10.02475797
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.35272038
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrCo
_chemical_formula_sum   'Mg14 Zr1 Co1'
_cell_volume   342.28964897
_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  0.16880748  0.33440324  0.62500000  1.0
  Mg  Mg1  1  0.16034067  0.83016983  0.62500000  1.0
  Mg  Mg2  1  0.62903155  0.30243053  0.12500000  1.0
  Mg  Mg3  1  0.66198646  0.33467058  0.62500000  1.0
  Mg  Mg4  1  0.62903155  0.82660002  0.12500000  1.0
  Mg  Mg5  1  0.66198646  0.82731489  0.62500000  1.0
  Mg  Mg6  1  0.33600582  0.16579046  0.36567160  1.0
  Mg  Mg7  1  0.33600582  0.16579046  0.88432840  1.0
  Mg  Mg8  1  0.33600582  0.67021636  0.36567160  1.0
  Mg  Mg9  1  0.33600582  0.67021636  0.88432840  1.0
  Mg  Mg10  1  0.84108384  0.17054242  0.38149136  1.0
  Mg  Mg11  1  0.84108384  0.17054242  0.86850864  1.0
  Mg  Mg12  1  0.87393404  0.68696752  0.34161264  1.0
  Mg  Mg13  1  0.87393404  0.68696752  0.90838736  1.0
  Zr  Zr14  1  0.13269724  0.31634812  0.12500000  1.0
  Co  Co15  1  0.18205955  0.84102928  0.12500000  1.0

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