GaHg3

Traditional Materials TRA

MP-ID: mp-1184024 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GaHg3

MP-ID

mp-1184024

Elements

Sites

Density

11.0055

g/cm³

Volume

202.63

Å³

Cell a

6.6446

Cell b

6.6446

Cell c

5.2996

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

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
15.40	5.7544	2.9	(1,0,-1,0)
22.81	3.8983	11.6	(1,0,-1,1)
26.84	3.3223	4.7	(2,-1,-1,0)
31.08	2.8772	23.6	(2,0,-2,0)
33.83	2.6498	25.3	(0,0,0,2)
35.50	2.5286	100.0	(2,0,-2,1)
43.70	2.0716	2.7	(2,-1,-1,2)
45.06	2.0121	2.0	(3,-1,-2,1)
46.60	1.9491	15.7	(2,0,-2,2)
47.40	1.9181	1.1	(3,0,-3,0)
54.32	1.6888	1.2	(1,0,-1,3)
54.59	1.6812	1.3	(3,-1,-2,2)
55.30	1.6612	18.9	(4,-2,-2,0)
59.49	1.5538	1.1	(3,0,-3,2)
60.59	1.5282	1.7	(4,-1,-3,1)
61.61	1.5054	20.6	(2,0,-2,3)
64.81	1.4386	2.9	(4,0,-4,0)
66.42	1.4075	21.9	(4,-2,-2,2)
67.46	1.3884	15.7	(4,0,-4,1)
71.16	1.3249	3.0	(0,0,0,4)
74.00	1.2810	1.4	(5,-2,-3,1)
75.15	1.2643	3.9	(4,0,-4,2)
79.67	1.2034	3.4	(2,0,-2,4)
87.43	1.1155	2.7	(4,-4,0,3)

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Energy Properties

Formation Energy/atom

0.06508

eV/atom

Energy/atom

-39.82147

eV/atom

Energy above Hull

0.0651

eV/atom

Uncorrected Energy

-0.9197

eV/atom

Volume/atom

25.33

Å³

c/a Ratio

0.7976

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.678

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadojug aaadvvuk aaaeagzv aaaeqiqp aaafichz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184024

Reference Citation

The crystal structure and related material properties of GaHg3 were obtained from the Materials Project database (MP-ID: mp-1184024, 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

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Raw CIF Data

# generated using pymatgen
data_GaHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64458216
_cell_length_b   6.64458216
_cell_length_c   5.29960700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaHg3
_chemical_formula_sum   'Ga2 Hg6'
_cell_volume   202.63275160
_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
  Ga  Ga0  1  0.33333300  0.66666700  0.75000000  1.0
  Ga  Ga1  1  0.66666700  0.33333300  0.25000000  1.0
  Hg  Hg2  1  0.16908200  0.33816400  0.25000000  1.0
  Hg  Hg3  1  0.66183600  0.83091800  0.25000000  1.0
  Hg  Hg4  1  0.16908200  0.83091800  0.25000000  1.0
  Hg  Hg5  1  0.83091800  0.66183600  0.75000000  1.0
  Hg  Hg6  1  0.33816400  0.16908200  0.75000000  1.0
  Hg  Hg7  1  0.83091800  0.16908200  0.75000000  1.0

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