Hg

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017981 · Space group: Im-3m (#229)

Materials Project API

Basic Information

Formula

MP-ID

mp-1017981

Elements

Sites

Density

12.3340

g/cm³

Volume

108.02

Å³

Cell a

5.3652

Cell b

5.3652

Cell c

5.3652

α Angle

120.70

β Angle

120.70

γ Angle

88.79

Space Group

Im-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
33.41	2.6820	100.0	(2,0,-1)
33.77	2.6541	48.6	(1,-1,1)
47.43	1.9168	9.6	(2,2,-2)
48.51	1.8767	17.9	(2,-2,0)
59.49	1.5540	19.6	(3,1,-3)
60.18	1.5377	37.9	(3,-1,-2)
70.18	1.3410	12.1	(4,0,-2)
71.03	1.3271	5.9	(2,-2,2)
79.18	1.2097	8.9	(3,3,-4)
80.80	1.1894	8.5	(4,-2,-1)
81.01	1.1870	8.4	(3,-3,1)
89.91	1.0911	6.9	(4,0,-4)

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Energy Properties

Formation Energy/atom

0.00109

eV/atom

Energy/atom

-49.36672

eV/atom

Energy above Hull

0.0011

eV/atom

Uncorrected Energy

-0.3026

eV/atom

Volume/atom

27.01

Å³

c/a Ratio

1.0000

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

24.448

GPa

G_VRH

2.877

GPa

Young's Modulus E

8.305

GPa

Poisson Ratio ν

0.443

Pugh Ratio K/G

8.498

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.000

Lame λ

22.530

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.572

Family

Pure Metal

Matrix Element

Hg · 1.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0000

Homogeneous Poisson ν

0.4430

Debye Temperature

54.6

Sound Velocity

549.9

m/s

Homogeneity

0.4430

Related Tasks

Related computation task IDs (5)

aaacicxa aaadcwcl aaadrebu aaaegycn aaafckpq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017981

Reference Citation

The crystal structure and related material properties of Hg were obtained from the Materials Project database (MP-ID: mp-1017981, 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_Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36523395
_cell_length_b   5.36523395
_cell_length_c   5.36523395
_cell_angle_alpha   120.70190619
_cell_angle_beta   120.70190619
_cell_angle_gamma   88.78850228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg
_chemical_formula_sum   Hg4
_cell_volume   108.02232421
_cell_formula_units_Z   4
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  0.87500000  0.37550581  0.00050581  1.0
  Hg  Hg1  1  0.37500000  0.87449419  -0.00050581  1.0
  Hg  Hg2  1  0.62449419  0.62500000  0.49949419  1.0
  Hg  Hg3  1  0.12550581  0.12500000  0.50050581  1.0

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