K3Hg

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983388 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

K3Hg

MP-ID

mp-983388

Elements

Sites

Density

2.7523

g/cm³

Volume

191.79

Å³

Cell a

6.4731

Cell b

6.4731

Cell c

6.4731

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
16.77	5.2853	48.3	(1,1,1)
19.39	4.5772	26.3	(1,1,0)
27.56	3.2366	100.0	(2,1,1)
32.44	2.7602	31.5	(2,2,1)
33.92	2.6426	9.4	(2,2,2)
39.37	2.2886	18.9	(2,2,0)
43.07	2.1002	15.1	(3,2,2)
44.25	2.0470	14.1	(3,2,1)
48.73	1.8686	40.0	(3,3,2)
51.90	1.7618	12.0	(3,3,3)
56.90	1.6183	12.4	(4,2,2)
59.76	1.5474	12.0	(4,3,2)
60.70	1.5257	7.2	(4,3,3)
64.36	1.4474	16.9	(4,3,1)
67.04	1.3960	4.3	(4,4,3)
67.92	1.3801	4.2	(4,4,2)
71.39	1.3213	4.1	(4,4,4)
73.94	1.2819	6.7	(5,3,3)
74.78	1.2695	3.2	(5,3,2)
78.13	1.2233	19.3	(5,4,3)
80.61	1.1918	8.1	(5,4,4)
84.71	1.1443	2.0	(4,4,0)
87.15	1.1184	2.3	(5,5,3)
87.97	1.1101	4.6	(5,5,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.01877

eV/atom

Energy/atom

-16.87442

eV/atom

Energy above Hull

0.1118

eV/atom

Uncorrected Energy

-16.8744

eV/atom

Volume/atom

47.95

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

4.365

GPa

G_VRH

0.904

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.403

Pugh Ratio K/G

4.829

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

5.793

Lame λ

3.762

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 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

0.567

Family

Binary Alloy

Matrix Element

K · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.7930

Homogeneous Poisson ν

0.4030

Homogeneity

0.4030

Related Tasks

Related computation task IDs (5)

aaadolek aaadvsxx aaaekobp aaaesofv aaafbioi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983388

Reference Citation

The crystal structure and related material properties of K3Hg were obtained from the Materials Project database (MP-ID: mp-983388, 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_K3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47312228
_cell_length_b   6.47312228
_cell_length_c   6.47312228
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Hg
_chemical_formula_sum   'K3 Hg1'
_cell_volume   191.79021039
_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
  K  K0  1  -0.00000000  0.00000000  0.00000000  1.0
  K  K1  1  0.49999900  0.49999900  0.49999900  1.0
  K  K2  1  0.25000000  0.25000000  0.25000000  1.0
  Hg  Hg3  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link