ThHg3

Traditional Materials TRA

MP-ID: mp-30724 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ThHg3

MP-ID

mp-30724

Elements

Sites

Density

13.8625

g/cm³

Volume

199.76

Å³

Cell a

6.8153

Cell b

6.8153

Cell c

4.9660

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 18)

2θ	d (Å)	I	hkl
30.29	2.9511	24.9	(2,0,-2,0)
35.38	2.5370	100.0	(2,0,-2,1)
36.18	2.4830	21.1	(0,0,0,2)
47.88	1.9000	14.4	(2,0,-2,2)
53.80	1.7038	6.8	(2,-4,2,0)
53.80	1.7038	13.5	(4,-2,-2,0)
63.00	1.4756	2.1	(4,-4,0,0)
63.00	1.4756	1.1	(4,0,-4,0)
64.55	1.4437	18.0	(2,0,-2,3)
66.05	1.4144	11.0	(4,-4,0,1)
66.05	1.4144	5.5	(4,0,-4,1)
66.56	1.4049	21.6	(4,-2,-2,2)
74.85	1.2685	3.9	(4,0,-4,2)
76.77	1.2415	2.5	(0,0,0,4)
84.70	1.1444	3.0	(2,0,-2,4)
87.44	1.1154	1.3	(4,-6,2,0)
87.44	1.1154	1.3	(6,-2,-4,0)
88.84	1.1015	8.0	(4,0,-4,3)

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Energy Properties

Formation Energy/atom

-0.30146

eV/atom

Energy/atom

-55.69613

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-55.6961

eV/atom

Volume/atom

24.97

Å³

c/a Ratio

0.7287

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

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

0.641

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadmoyg aaadsyzj aaaempiu aaaeurhm aaafcpqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30724

Reference Citation

The crystal structure and related material properties of ThHg3 were obtained from the Materials Project database (MP-ID: mp-30724, 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_ThHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81529105
_cell_length_b   6.81529166
_cell_length_c   4.96595895
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThHg3
_chemical_formula_sum   'Th2 Hg6'
_cell_volume   199.75727323
_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
  Th  Th0  1  0.33333300  0.66666700  0.25000000  1.0
  Th  Th1  1  0.66666700  0.33333300  0.75000000  1.0
  Hg  Hg2  1  0.83869892  0.67739784  0.25000000  1.0
  Hg  Hg3  1  0.16130108  0.83869892  0.75000000  1.0
  Hg  Hg4  1  0.67739784  0.83869892  0.75000000  1.0
  Hg  Hg5  1  0.32260216  0.16130108  0.25000000  1.0
  Hg  Hg6  1  0.83869892  0.16130108  0.25000000  1.0
  Hg  Hg7  1  0.16130108  0.32260216  0.75000000  1.0

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