ScHg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30722 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ScHg3

MP-ID

mp-30722

Elements

Sites

Density

12.4081

g/cm³

Volume

173.10

Å³

Cell a

6.4298

Cell b

6.4298

Cell c

4.8347

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 24)

2θ	d (Å)	I	hkl
15.92	5.5684	7.7	(1,0,-1,0)
24.38	3.6507	27.5	(1,0,-1,1)
27.75	3.2149	8.1	(2,-1,-1,0)
27.75	3.2149	4.1	(1,-2,1,0)
32.15	2.7842	37.0	(2,0,-2,0)
37.19	2.4174	33.6	(0,0,0,2)
37.27	2.4127	50.0	(2,0,-2,1)
37.27	2.4127	100.0	(2,-2,0,1)
40.69	2.2174	1.7	(1,0,-1,2)
42.97	2.1046	2.8	(3,-1,-2,0)
47.03	1.9321	6.2	(2,-1,-1,2)
47.09	1.9297	7.6	(3,-1,-2,1)
49.08	1.8561	1.9	(3,-3,0,0)
49.97	1.8253	7.3	(2,0,-2,2)
49.97	1.8253	14.5	(2,-2,0,2)
57.32	1.6075	19.2	(4,-2,-2,0)
57.32	1.6075	9.6	(2,-4,2,0)
58.11	1.5873	2.8	(3,-1,-2,2)
59.74	1.5480	1.7	(1,-1,0,3)
63.16	1.4722	2.7	(3,0,-3,2)
63.21	1.4712	2.2	(4,-1,-3,1)
63.21	1.4712	2.2	(3,-4,1,1)
67.11	1.3948	27.2	(2,0,-2,3)
67.25	1.3921	1.5	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.25758

eV/atom

Energy/atom

-40.13306

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.1331

eV/atom

Volume/atom

21.64

Å³

c/a Ratio

0.7519

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

63.522

GPa

G_VRH

22.049

GPa

Young's Modulus E

59.287

GPa

Poisson Ratio ν

0.344

Pugh Ratio K/G

2.881

Vickers Hardness Est.

0.542

GPa

Ductility

Brittle

Anisotropy

0.114

Lame λ

48.823

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

0.1140

Homogeneous Poisson ν

0.3440

Debye Temperature

160.0

Sound Velocity

1,497.6

m/s

Homogeneity

0.3440

Related Tasks

Related computation task IDs (5)

aaadmqsu aaadrcxr aaaelgku aaaeuswq aaafoxid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30722

Reference Citation

The crystal structure and related material properties of ScHg3 were obtained from the Materials Project database (MP-ID: mp-30722, 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_ScHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42978910
_cell_length_b   6.42978837
_cell_length_c   4.83471501
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg3
_chemical_formula_sum   'Sc2 Hg6'
_cell_volume   173.09914561
_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
  Sc  Sc0  1  0.66666700  0.33333300  0.75000000  1.0
  Sc  Sc1  1  0.33333300  0.66666700  0.25000000  1.0
  Hg  Hg2  1  0.66140179  0.83070140  0.75000000  1.0
  Hg  Hg3  1  0.33859821  0.16929860  0.25000000  1.0
  Hg  Hg4  1  0.83070140  0.16929860  0.25000000  1.0
  Hg  Hg5  1  0.16929860  0.33859821  0.75000000  1.0
  Hg  Hg6  1  0.16929860  0.83070140  0.75000000  1.0
  Hg  Hg7  1  0.83070140  0.66140179  0.25000000  1.0

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