Hg3Bi

Traditional Materials TRA

MP-ID: mp-1184697 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hg3Bi

MP-ID

mp-1184697

Elements

Sites

Density

12.3939

g/cm³

Volume

217.25

Å³

Cell a

6.7421

Cell b

6.7421

Cell c

5.5187

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 15)

2θ	d (Å)	I	hkl
30.62	2.9194	23.1	(2,0,-2,0)
32.45	2.7593	26.6	(0,0,0,2)
34.76	2.5806	100.0	(2,0,-2,1)
45.22	2.0054	16.2	(2,0,-2,2)
54.44	1.6855	18.9	(4,-2,-2,0)
59.38	1.5564	22.0	(2,0,-2,3)
63.76	1.4597	3.0	(4,0,-4,0)
64.82	1.4384	22.6	(4,-2,-2,2)
66.23	1.4112	5.3	(4,-4,0,1)
66.23	1.4112	10.6	(4,0,-4,1)
67.94	1.3797	3.3	(0,0,0,4)
73.38	1.2903	4.0	(4,0,-4,2)
76.34	1.2474	3.6	(2,0,-2,4)
84.78	1.1435	8.5	(4,0,-4,3)
88.64	1.1034	2.6	(6,-2,-4,0)

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Energy Properties

Formation Energy/atom

0.13894

eV/atom

Energy/atom

-51.51249

eV/atom

Energy above Hull

0.1389

eV/atom

Uncorrected Energy

-1.0613

eV/atom

Volume/atom

27.16

Å³

c/a Ratio

0.8185

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

0.629

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadogce aaadvukw aaaeaidy aaaeqips aaafbflj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184697

Reference Citation

The crystal structure and related material properties of Hg3Bi were obtained from the Materials Project database (MP-ID: mp-1184697, 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_Hg3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74212206
_cell_length_b   6.74212206
_cell_length_c   5.51865000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000062
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Bi
_chemical_formula_sum   'Hg6 Bi2'
_cell_volume   217.24845787
_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
  Hg  Hg0  1  0.16534600  0.33069200  0.25000000  1.0
  Hg  Hg1  1  0.66930800  0.83465400  0.25000000  1.0
  Hg  Hg2  1  0.16534600  0.83465400  0.25000000  1.0
  Hg  Hg3  1  0.83465400  0.66930800  0.75000000  1.0
  Hg  Hg4  1  0.33069200  0.16534600  0.75000000  1.0
  Hg  Hg5  1  0.83465400  0.16534600  0.75000000  1.0
  Bi  Bi6  1  0.33333300  0.66666700  0.75000000  1.0
  Bi  Bi7  1  0.66666700  0.33333300  0.25000000  1.0

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