Hg3Ir

Traditional Materials TRA

MP-ID: mp-981391 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Hg3Ir

MP-ID

mp-981391

Elements

Sites

Density

16.6251

g/cm³

Volume

79.30

Å³

Cell a

5.4557

Cell b

5.4557

Cell c

5.4557

α Angle

135.26

β Angle

135.26

γ Angle

65.13

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 9)

2θ	d (Å)	I	hkl
36.30	2.4749	100.0	(2,0,-1)
39.19	2.2990	20.3	(2,2,-2)
43.59	2.0765	30.3	(1,-1,1)
60.04	1.5410	23.7	(3,1,-3)
63.34	1.4683	10.1	(2,-2,0)
69.14	1.3587	15.7	(3,3,-4)
75.25	1.2628	24.9	(3,-1,-2)
77.07	1.2375	11.7	(4,0,-2)
84.24	1.1495	2.4	(4,4,-4)

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Energy Properties

Formation Energy/atom

0.45967

eV/atom

Energy/atom

-49.65602

eV/atom

Energy above Hull

0.4597

eV/atom

Uncorrected Energy

-1.9777

eV/atom

Volume/atom

19.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

103.752

GPa

G_VRH

7.568

GPa

Young's Modulus E

22.165

GPa

Poisson Ratio ν

0.464

Pugh Ratio K/G

13.709

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-20.172

Lame λ

98.707

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 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

0.521

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaaddozc aaadnzwm aaadutrf aaaescni aaafcuec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981391

Reference Citation

The crystal structure and related material properties of Hg3Ir were obtained from the Materials Project database (MP-ID: mp-981391, 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_Hg3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45569872
_cell_length_b   5.45569872
_cell_length_c   5.45569872
_cell_angle_alpha   135.25602111
_cell_angle_beta   135.25602111
_cell_angle_gamma   65.13265981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Ir
_chemical_formula_sum   'Hg3 Ir1'
_cell_volume   79.30471996
_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
  Hg  Hg0  1  0.75000000  0.25000000  0.50000000  1.0
  Hg  Hg1  1  0.25000000  0.75000000  0.50000000  1.0
  Hg  Hg2  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir3  1  0.00000000  0.00000000  0.00000000  1.0

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