Mg3Ir

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30739 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Mg3Ir

MP-ID

mp-30739

Elements

Sites

Density

6.0213

g/cm³

Volume

146.23

Å³

Cell a

4.5430

Cell b

4.5430

Cell c

8.1817

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
21.72	4.0908	60.8	(0,0,0,2)
22.60	3.9343	42.9	(1,0,-1,0)
25.12	3.5457	50.0	(0,1,-1,1)
25.12	3.5457	100.0	(1,0,-1,1)
31.55	2.8357	8.1	(1,-1,0,2)
31.55	2.8357	4.1	(1,0,-1,2)
39.68	2.2715	26.7	(1,-2,1,0)
39.68	2.2715	53.4	(2,-1,-1,0)
40.24	2.2414	94.2	(1,0,-1,3)
44.28	2.0454	10.6	(0,0,0,4)
45.69	1.9859	17.6	(1,-2,1,2)
45.69	1.9859	35.3	(2,-1,-1,2)
46.14	1.9672	4.4	(2,-2,0,0)
46.14	1.9672	2.2	(2,0,-2,0)
47.54	1.9127	18.6	(2,-2,0,1)
47.54	1.9127	9.3	(2,0,-2,1)
50.28	1.8148	4.1	(1,0,-1,4)
51.55	1.7728	2.2	(2,-2,0,2)
51.55	1.7728	1.1	(2,0,-2,2)
57.79	1.5954	21.8	(2,-2,0,3)
57.79	1.5954	10.9	(2,0,-2,3)
60.95	1.5200	8.3	(1,-2,1,4)
60.95	1.5200	16.6	(2,-1,-1,4)
61.36	1.5109	12.0	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.30695

eV/atom

Energy/atom

-3.73941

eV/atom

Energy above Hull

0.0145

eV/atom

Uncorrected Energy

-16.5594

eV/atom

Volume/atom

18.28

Å³

c/a Ratio

1.8010

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

76.899

GPa

G_VRH

27.796

GPa

Young's Modulus E

74.421

GPa

Poisson Ratio ν

0.339

Pugh Ratio K/G

2.767

Vickers Hardness Est.

1.253

GPa

Ductility

Brittle

Anisotropy

0.594

Lame λ

58.368

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 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

0.877

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5940

Homogeneous Poisson ν

0.3390

Debye Temperature

272.5

Sound Velocity

2,412.0

m/s

Homogeneity

0.3390

Related Tasks

Related computation task IDs (3)

aaacbpie aaadsbtb aaaelbnk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30739

Reference Citation

The crystal structure and related material properties of Mg3Ir were obtained from the Materials Project database (MP-ID: mp-30739, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54296733
_cell_length_b   4.54296856
_cell_length_c   8.18165857
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ir
_chemical_formula_sum   'Mg6 Ir2'
_cell_volume   146.23499146
_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  0.00000000  -0.00000000  0.25000000  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.75000000  1.0
  Mg  Mg2  1  0.33333300  0.66666700  0.57809190  1.0
  Mg  Mg3  1  0.66666700  0.33333300  0.07809190  1.0
  Mg  Mg4  1  0.66666700  0.33333300  0.42190810  1.0
  Mg  Mg5  1  0.33333300  0.66666700  0.92190810  1.0
  Ir  Ir6  1  0.33333300  0.66666700  0.25000000  1.0
  Ir  Ir7  1  0.66666700  0.33333300  0.75000000  1.0

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