MgZr3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978270 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MgZr3

MP-ID

mp-978270

Elements

Sites

Density

5.4858

g/cm³

Volume

180.39

Å³

Cell a

6.3519

Cell b

6.3521

Cell c

5.1625

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
16.11	5.5011	5.0	(0,1,-1,0)
16.11	5.5010	5.0	(1,-1,0,0)
16.11	5.5010	5.0	(1,0,-1,0)
23.63	3.7645	17.4	(0,1,-1,1)
23.63	3.7644	17.4	(1,-1,0,1)
23.63	3.7644	17.4	(1,0,-1,1)
28.10	3.1761	6.9	(1,-2,1,0)
28.10	3.1760	6.9	(1,1,-2,0)
28.10	3.1760	6.9	(2,-1,-1,0)
32.55	2.7506	23.8	(0,2,-2,0)
32.55	2.7505	23.9	(2,-2,0,0)
32.55	2.7505	23.9	(2,0,-2,0)
34.75	2.5813	79.7	(0,0,0,2)
37.03	2.4275	100.0	(0,2,-2,1)
37.03	2.4275	99.9	(2,-2,0,1)
37.03	2.4275	99.9	(2,0,-2,1)
38.53	2.3368	1.1	(0,1,-1,2)
38.53	2.3368	1.1	(1,-1,0,2)
38.53	2.3368	1.1	(1,0,-1,2)
45.27	2.0031	3.6	(1,-2,1,2)
45.27	2.0031	3.6	(1,1,-2,2)
45.27	2.0031	3.6	(2,-1,-1,2)
47.12	1.9287	2.0	(1,-3,2,1)
47.12	1.9287	2.0	(1,2,-3,1)

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Energy Properties

Formation Energy/atom

0.04142

eV/atom

Energy/atom

-6.77698

eV/atom

Energy above Hull

0.0414

eV/atom

Uncorrected Energy

-18.0557

eV/atom

Volume/atom

22.55

Å³

c/a Ratio

0.8128

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6374

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009080

μB/Å³

Elastic Properties

K_VRH

80.271

GPa

G_VRH

37.943

GPa

Young's Modulus E

98.335

GPa

Poisson Ratio ν

0.296

Pugh Ratio K/G

2.116

Vickers Hardness Est.

3.983

GPa

Ductility

Brittle

Anisotropy

0.150

Lame λ

54.976

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.859

Family

Zr-based Alloy

Matrix Element

Zr · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1500

Homogeneous Poisson ν

0.2960

Debye Temperature

309.3

Sound Velocity

2,936.0

m/s

Homogeneity

0.2960

Related Tasks

Related computation task IDs (1)

aaaelxby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978270

Reference Citation

The crystal structure and related material properties of MgZr3 were obtained from the Materials Project database (MP-ID: mp-978270, 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_MgZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35192369
_cell_length_b   6.35213719
_cell_length_c   5.16253371
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99944863
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr3
_chemical_formula_sum   'Mg2 Zr6'
_cell_volume   180.39358354
_cell_formula_units_Z   2
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  0.66673247  0.33344778  0.24999900  1.0
  Mg  Mg1  1  0.33329450  0.66656716  0.75000000  1.0
  Zr  Zr2  1  0.16875824  0.33753112  0.24999900  1.0
  Zr  Zr3  1  0.16881753  0.83129778  0.24999900  1.0
  Zr  Zr4  1  0.66248590  0.83130965  0.24999900  1.0
  Zr  Zr5  1  0.33751502  0.16869990  0.75000000  1.0
  Zr  Zr6  1  0.83117618  0.16868063  0.75000000  1.0
  Zr  Zr7  1  0.83121917  0.66246598  0.75000000  1.0

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