Hg3Bi

Traditional Materials TRA

MP-ID: mp-981387 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Hg3Bi

MP-ID

mp-981387

Elements

Sites

Density

12.4886

g/cm³

Volume

107.80

Å³

Cell a

4.7593

Cell b

4.7593

Cell c

4.7593

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
32.59	2.7478	100.0	(1,1,1)
37.81	2.3796	50.7	(2,0,0)
54.54	1.6827	35.8	(2,2,0)
64.99	1.4350	42.7	(3,1,1)
68.27	1.3739	12.4	(2,2,2)
80.77	1.1898	6.0	(4,0,0)
89.83	1.0919	19.5	(3,3,1)

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Energy Properties

Formation Energy/atom

0.11578

eV/atom

Energy/atom

-51.53564

eV/atom

Energy above Hull

0.1158

eV/atom

Uncorrected Energy

-1.0845

eV/atom

Volume/atom

26.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

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

0.644

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadmelb aaadwemi aaaefmjc aaaeslex aaafbrcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981387

Reference Citation

The crystal structure and related material properties of Hg3Bi were obtained from the Materials Project database (MP-ID: mp-981387, 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   4.75927300
_cell_length_b   4.75927300
_cell_length_c   4.75927300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Bi
_chemical_formula_sum   'Hg3 Bi1'
_cell_volume   107.80076732
_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
  Hg  Hg0  1  0.50000000  0.00000000  0.00000000  1.0
  Hg  Hg1  1  0.00000000  0.50000000  0.00000000  1.0
  Hg  Hg2  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi3  1  0.50000000  0.50000000  0.50000000  1.0

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