Hg3Sb

Traditional Materials TRA

MP-ID: mp-975461 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Hg3Sb

MP-ID

mp-975461

Elements

Sites

Density

11.4457

g/cm³

Volume

104.97

Å³

Cell a

6.2475

Cell b

6.2475

Cell c

6.2475

α Angle

138.74

β Angle

138.74

γ Angle

59.77

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 15)

2θ	d (Å)	I	hkl
16.36	5.4169	1.5	(1,1,-1)
21.79	4.0783	3.2	(1,0,-1)
32.06	2.7920	1.3	(2,1,-2)
33.07	2.7084	25.2	(2,2,-2)
33.19	2.6989	100.0	(2,0,-1)
41.01	2.2010	28.3	(1,-1,1)
53.66	1.7081	26.0	(3,1,-3)
59.15	1.5619	19.4	(4,2,-3)
59.38	1.5564	9.6	(2,-2,0)
69.40	1.3542	3.0	(4,4,-4)
69.68	1.3494	12.0	(4,0,-2)
69.75	1.3483	24.0	(3,-1,-2)
83.89	1.1534	7.5	(5,3,-5)
88.74	1.1025	13.5	(5,1,-4)
88.93	1.1005	3.4	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.10678

eV/atom

Energy/atom

-43.34566

eV/atom

Energy above Hull

0.1068

eV/atom

Uncorrected Energy

-1.1052

eV/atom

Volume/atom

26.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

0.650

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (5)

aaadmeov aaadwajd aaaeclbq aaaeskyj aaafbrkf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975461

Reference Citation

The crystal structure and related material properties of Hg3Sb were obtained from the Materials Project database (MP-ID: mp-975461, 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_Hg3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24751317
_cell_length_b   6.24751317
_cell_length_c   6.24751317
_cell_angle_alpha   138.74299975
_cell_angle_beta   138.74299975
_cell_angle_gamma   59.76694432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Sb
_chemical_formula_sum   'Hg3 Sb1'
_cell_volume   104.96971285
_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  0.75000000  0.25000000  0.50000000  1.0
  Hg  Hg1  1  0.25000000  0.75000000  0.50000000  1.0
  Hg  Hg2  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb3  1  0.00000000  0.00000000  0.00000000  1.0

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