K3Hg

Traditional Materials TRA

MP-ID: mp-983365 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

K3Hg

MP-ID

mp-983365

Elements

Sites

Density

2.7342

g/cm³

Volume

193.06

Å³

Cell a

7.0346

Cell b

7.0346

Cell c

7.0346

α Angle

131.16

β Angle

131.16

γ Angle

71.55

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 24)

2θ	d (Å)	I	hkl
15.53	5.7072	19.8	(1,1,-1)
17.11	5.1822	64.0	(1,0,-1)
21.61	4.1127	19.1	(1,-1,0)
26.72	3.3366	100.0	(2,0,-1)
28.02	3.1840	20.8	(2,1,-2)
30.75	2.9081	34.7	(1,-1,1)
31.35	2.8536	16.5	(2,2,-2)
34.62	2.5911	12.4	(2,0,-2)
35.39	2.5361	23.4	(2,-1,-1)
38.39	2.3445	9.5	(2,2,-3)
42.08	2.1473	14.9	(3,0,-2)
42.54	2.1250	7.2	(3,2,-3)
44.04	2.0563	12.5	(2,-2,0)
44.48	2.0368	24.3	(3,1,-3)
46.97	1.9346	5.5	(3,-1,-1)
47.57	1.9114	5.3	(2,-1,-2)
47.81	1.9024	1.3	(3,3,-3)
49.56	1.8392	4.7	(2,-2,1)
52.26	1.7506	29.8	(3,-1,-2)
53.01	1.7274	3.9	(3,0,-3)
53.04	1.7266	14.2	(3,3,-4)
53.40	1.7158	7.7	(4,1,-3)
55.05	1.6683	12.7	(4,0,-2)
57.72	1.5973	6.1	(3,-2,-1)

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Energy Properties

Formation Energy/atom

-0.02114

eV/atom

Energy/atom

-16.87679

eV/atom

Energy above Hull

0.1095

eV/atom

Uncorrected Energy

-16.8768

eV/atom

Volume/atom

48.27

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

Elastic data not available

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

0.568

Family

Binary Alloy

Matrix Element

K · 0.750

Related Tasks

Related computation task IDs (5)

aaadoqij aaadttxr aaaeknvk aaaeoxup aaafbitu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983365

Reference Citation

The crystal structure and related material properties of K3Hg were obtained from the Materials Project database (MP-ID: mp-983365, 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_K3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03461324
_cell_length_b   7.03461324
_cell_length_c   7.03461324
_cell_angle_alpha   131.16313428
_cell_angle_beta   131.16313428
_cell_angle_gamma   71.55402078
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Hg
_chemical_formula_sum   'K3 Hg1'
_cell_volume   193.06198959
_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  0.75000100  0.25000100  0.50000000  1.0
  K  K1  1  0.25000100  0.75000100  0.50000000  1.0
  K  K2  1  0.50000000  0.50000000  0.00000000  1.0
  Hg  Hg3  1  0.00000000  0.00000000  0.00000000  1.0

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