Mg14ZrMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027837 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrMo

MP-ID

mp-1027837

Elements

Sites

Density

2.5101

g/cm³

Volume

348.92

Å³

Cell a

6.3411

Cell b

6.3411

Cell c

10.0202

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
16.14	5.4915	38.9	(1,0,-1,0)
17.70	5.0101	9.5	(0,0,0,2)
24.04	3.7012	16.0	(1,0,-1,2)
24.04	3.7012	8.0	(0,1,-1,2)
28.15	3.1705	3.1	(2,-1,-1,0)
28.15	3.1705	6.2	(1,1,-2,0)
32.61	2.7458	28.6	(2,0,-2,0)
33.45	2.6791	11.3	(2,-1,-1,2)
35.85	2.5050	24.2	(0,0,0,4)
37.35	2.4079	100.0	(2,0,-2,2)
39.54	2.2791	7.9	(1,0,-1,4)
43.61	2.0756	2.8	(3,-1,-2,0)
43.61	2.0756	1.4	(1,2,-3,0)
46.18	1.9656	4.7	(2,-1,-1,4)
47.41	1.9176	3.5	(3,-1,-2,2)
47.41	1.9176	7.0	(2,1,-3,2)
49.24	1.8506	17.2	(2,0,-2,4)
49.81	1.8305	1.9	(3,0,-3,0)
53.28	1.7193	3.0	(3,0,-3,2)
57.68	1.5983	3.0	(3,-1,-2,4)
57.70	1.5978	2.1	(1,0,-1,6)
58.20	1.5853	5.6	(4,-2,-2,0)
58.20	1.5853	11.3	(2,2,-4,0)
60.82	1.5231	2.1	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

0.17419

eV/atom

Energy/atom

-2.46455

eV/atom

Energy above Hull

0.1873

eV/atom

Uncorrected Energy

-2.4646

eV/atom

Volume/atom

21.81

Å³

c/a Ratio

1.5802

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3051

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003740

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

1.8007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.203%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2055

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.738

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027837

Reference Citation

The crystal structure and related material properties of Mg14ZrMo were obtained from the Materials Project database (MP-ID: mp-1027837, 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_Mg14ZrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34105921
_cell_length_b   6.34105871
_cell_length_c   10.02017697
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrMo
_chemical_formula_sum   'Mg14 Zr1 Mo1'
_cell_volume   348.92299720
_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  0.17443226  0.83721563  0.12500000  1.0
  Mg  Mg1  1  0.16484060  0.83241980  0.62500000  1.0
  Mg  Mg2  1  0.66278437  0.32556774  0.12500000  1.0
  Mg  Mg3  1  0.66758020  0.33515940  0.62500000  1.0
  Mg  Mg4  1  0.66278437  0.83721563  0.12500000  1.0
  Mg  Mg5  1  0.66758020  0.83241980  0.62500000  1.0
  Mg  Mg6  1  0.32604932  0.17395068  0.38464340  1.0
  Mg  Mg7  1  0.32604932  0.17395068  0.86535660  1.0
  Mg  Mg8  1  0.32604932  0.65209965  0.38464340  1.0
  Mg  Mg9  1  0.32604932  0.65209965  0.86535660  1.0
  Mg  Mg10  1  0.84790035  0.17395068  0.38464340  1.0
  Mg  Mg11  1  0.84790035  0.17395068  0.86535660  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36937849  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88062151  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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