Mg14ZrCo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027936 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrCo

MP-ID

mp-1027936

Elements

Sites

Density

2.3607

g/cm³

Volume

344.98

Å³

Cell a

6.3027

Cell b

6.3027

Cell c

10.0279

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
8.82	10.0279	1.0	(0,0,0,1)
16.24	5.4583	26.9	(1,0,-1,0)
17.69	5.0139	6.4	(0,0,0,2)
18.51	4.7941	2.1	(1,0,-1,1)
24.10	3.6925	14.6	(1,0,-1,2)
28.32	3.1514	6.0	(2,-1,-1,0)
31.38	2.8506	2.0	(1,0,-1,3)
32.82	2.7292	27.2	(2,0,-2,0)
33.59	2.6681	7.2	(2,-1,-1,2)
35.82	2.5070	24.5	(0,0,0,4)
37.52	2.3971	100.0	(2,0,-2,2)
39.56	2.2782	5.5	(1,0,-1,4)
43.89	2.0630	2.3	(3,-1,-2,0)
46.28	1.9619	3.1	(2,-1,-1,4)
47.67	1.9079	7.6	(3,-1,-2,2)
49.36	1.8463	10.9	(2,0,-2,4)
49.36	1.8463	5.4	(0,2,-2,4)
53.58	1.7103	1.3	(3,0,-3,2)
57.69	1.5981	1.3	(1,0,-1,6)
57.89	1.5930	1.3	(3,-1,-2,4)
58.58	1.5757	16.8	(4,-2,-2,0)
61.71	1.5032	1.3	(4,-2,-2,2)
62.95	1.4765	1.0	(2,-1,-1,6)
64.27	1.4492	1.9	(4,-1,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

0.12569

eV/atom

Energy/atom

-2.28104

eV/atom

Energy above Hull

0.1606

eV/atom

Uncorrected Energy

-2.2810

eV/atom

Volume/atom

21.56

Å³

c/a Ratio

1.5910

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0863

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000250

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

HEA

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

TRA

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)

aaacgmqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027936

Reference Citation

The crystal structure and related material properties of Mg14ZrCo were obtained from the Materials Project database (MP-ID: mp-1027936, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg14ZrCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30269528
_cell_length_b   6.30269478
_cell_length_c   10.02787052
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrCo
_chemical_formula_sum   'Mg14 Zr1 Co1'
_cell_volume   344.97841681
_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  0.17708474  0.83854187  0.12500000  1.0
  Mg  Mg1  1  0.16190852  0.83095376  0.62500000  1.0
  Mg  Mg2  1  0.66145813  0.32291526  0.12500000  1.0
  Mg  Mg3  1  0.66904624  0.33809148  0.62500000  1.0
  Mg  Mg4  1  0.66145813  0.83854187  0.12500000  1.0
  Mg  Mg5  1  0.66904624  0.83095376  0.62500000  1.0
  Mg  Mg6  1  0.32458920  0.17541080  0.38851141  1.0
  Mg  Mg7  1  0.32458920  0.17541080  0.86148859  1.0
  Mg  Mg8  1  0.32458920  0.64917940  0.38851141  1.0
  Mg  Mg9  1  0.32458920  0.64917940  0.86148859  1.0
  Mg  Mg10  1  0.85082060  0.17541080  0.38851141  1.0
  Mg  Mg11  1  0.85082060  0.17541080  0.86148859  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36555858  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88444142  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Co  Co15  1  0.16666700  0.33333300  0.62500000  1.0

Get direct link