YHg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30726 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YHg3

MP-ID

mp-30726

Elements

Sites

Density

12.2018

g/cm³

Volume

187.99

Å³

Cell a

6.6199

Cell b

6.6199

Cell c

4.9533

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

Yes

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 20)

2θ	d (Å)	I	hkl
15.46	5.7330	3.7	(1,0,-1,0)
23.74	3.7481	6.4	(1,0,-1,1)
26.94	3.3100	3.5	(2,-1,-1,0)
31.20	2.8665	24.6	(2,0,-2,0)
36.21	2.4810	100.0	(2,0,-2,1)
36.27	2.4766	22.1	(0,0,0,2)
45.70	1.9852	2.1	(3,-1,-2,1)
45.70	1.9852	1.1	(2,1,-3,1)
45.76	1.9830	1.8	(2,-1,-1,2)
48.58	1.8741	14.6	(2,0,-2,2)
55.53	1.6550	19.7	(4,-2,-2,0)
61.22	1.5140	1.1	(4,-1,-3,1)
65.08	1.4333	1.0	(4,-4,0,0)
65.08	1.4333	2.0	(4,0,-4,0)
65.21	1.4307	18.3	(2,0,-2,3)
68.10	1.3768	16.1	(4,0,-4,1)
68.15	1.3760	21.4	(4,-2,-2,2)
76.85	1.2405	3.9	(4,0,-4,2)
77.01	1.2383	2.6	(0,0,0,4)
85.40	1.1368	3.0	(2,0,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.40952

eV/atom

Energy/atom

-42.51377

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.5138

eV/atom

Volume/atom

23.50

Å³

c/a Ratio

0.7482

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

59.331

GPa

G_VRH

21.426

GPa

Young's Modulus E

57.372

GPa

Poisson Ratio ν

0.339

Pugh Ratio K/G

2.769

Vickers Hardness Est.

0.648

GPa

Ductility

Brittle

Anisotropy

0.083

Lame λ

45.047

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

0.721

Family

Binary Alloy

Matrix Element

Hg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0830

Homogeneous Poisson ν

0.3390

Debye Temperature

154.6

Sound Velocity

1,487.6

m/s

Homogeneity

0.3390

Related Tasks

Related computation task IDs (5)

aaadmjgd aaadspab aaaemrux aaaeuijl aaafwxit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30726

Reference Citation

The crystal structure and related material properties of YHg3 were obtained from the Materials Project database (MP-ID: mp-30726, 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_YHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61992348
_cell_length_b   6.61992372
_cell_length_c   4.95328959
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000397
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHg3
_chemical_formula_sum   'Y2 Hg6'
_cell_volume   187.98806970
_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
  Y  Y0  1  0.66666700  0.33333300  0.75000000  1.0
  Y  Y1  1  0.33333300  0.66666700  0.25000000  1.0
  Hg  Hg2  1  0.66963661  0.83481830  0.75000000  1.0
  Hg  Hg3  1  0.33036339  0.16518170  0.25000000  1.0
  Hg  Hg4  1  0.83481830  0.16518170  0.25000000  1.0
  Hg  Hg5  1  0.16518170  0.33036339  0.75000000  1.0
  Hg  Hg6  1  0.16518170  0.83481830  0.75000000  1.0
  Hg  Hg7  1  0.83481830  0.66963661  0.25000000  1.0

Get direct link