Mg2Zr14O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674528 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Mg2Zr14O5

MP-ID

mp-674528

Elements

Sites

Density

5.6727

g/cm³

Volume

411.50

Å³

Cell a

3.2402

Cell b

3.2402

Cell c

54.2592

α Angle

61.46

β Angle

61.46

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

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
1.95	45.2563	67.9	(0,0,1)
3.90	22.6281	37.5	(0,0,2)
5.86	15.0854	15.4	(0,0,3)
7.81	11.3141	4.3	(0,0,4)
9.77	9.0513	8.5	(0,0,5)
13.70	6.4652	3.4	(0,0,7)
15.66	5.6570	1.4	(0,0,8)
17.64	5.0285	1.4	(0,0,9)
19.62	4.5256	3.1	(0,0,10)
23.59	3.7714	7.7	(0,0,12)
25.59	3.4813	5.8	(0,0,13)
27.59	3.2326	3.6	(0,0,14)
29.61	3.0171	7.7	(0,0,15)
31.63	2.8285	7.7	(0,0,16)
31.90	2.8055	2.0	(1,0,5)
31.92	2.8037	1.4	(1,0,6)
32.23	2.7772	1.2	(0,1,3)
32.23	2.7772	2.4	(1,0,3)
32.34	2.7685	1.5	(1,0,8)
32.58	2.7481	1.0	(0,1,2)
32.58	2.7481	2.0	(1,0,2)
33.05	2.7100	2.3	(0,1,1)
33.05	2.7100	4.6	(1,0,1)
33.24	2.6956	2.3	(1,0,10)

Get direct link

Energy Properties

Formation Energy/atom

-1.21590

eV/atom

Energy/atom

-8.24773

eV/atom

Energy above Hull

0.2549

eV/atom

Uncorrected Energy

-8.0842

eV/atom

Volume/atom

19.60

Å³

c/a Ratio

16.7454

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0930

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8359

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9500

J/mol·K

Ω Parameter

6.9309

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8998

smaller = more stable mixing

VEC

3.810

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.524

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7609

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Zr-based Alloy

Matrix Element

Zr · 0.667

Related Tasks

Related computation task IDs (1)

aaadzlom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674528

Reference Citation

The crystal structure and related material properties of Mg2Zr14O5 were obtained from the Materials Project database (MP-ID: mp-674528, 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_Mg2Zr14O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24024433
_cell_length_b   3.24024473
_cell_length_c   54.25918523
_cell_angle_alpha   61.46189605
_cell_angle_beta   61.46189188
_cell_angle_gamma   60.00000636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Zr14O5
_chemical_formula_sum   'Mg2 Zr14 O5'
_cell_volume   411.49529728
_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  0.92363200  0.92363200  0.07681900  1.0
  Mg  Mg1  1  0.10834200  0.10834200  0.66718600  1.0
  Zr  Zr2  1  0.88761100  0.88761100  0.02107300  1.0
  Zr  Zr3  1  0.89280100  0.89280100  0.20760000  1.0
  Zr  Zr4  1  0.94613700  0.94613700  0.13509900  1.0
  Zr  Zr5  1  0.95149200  0.95149200  0.32159500  1.0
  Zr  Zr6  1  0.92678500  0.92678500  0.26372800  1.0
  Zr  Zr7  1  0.97898700  0.97898700  0.37894000  1.0
  Zr  Zr8  1  0.00214300  0.00214300  0.43709800  1.0
  Zr  Zr9  1  0.05304600  0.05304600  0.55255400  1.0
  Zr  Zr10  1  0.02438700  0.02438700  0.49542700  1.0
  Zr  Zr11  1  0.08967200  0.08967200  0.60818700  1.0
  Zr  Zr12  1  0.06015100  0.06015100  0.80122200  1.0
  Zr  Zr13  1  0.12580900  0.12580900  0.72641100  1.0
  Zr  Zr14  1  0.99511400  0.99511400  0.87591600  1.0
  Zr  Zr15  1  0.93191600  0.93191600  0.95026600  1.0
  O  O16  1  0.70508000  0.70508000  0.18029700  1.0
  O  O17  1  0.88516700  0.88516700  0.77153100  1.0
  O  O18  1  0.81807300  0.81807300  0.84661100  1.0
  O  O19  1  0.75352700  0.75352700  0.92121400  1.0
  O  O20  1  0.69012800  0.69012800  0.99560100  1.0

Get direct link