HgBiO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778408 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

HgBiO3

MP-ID

mp-778408

Elements

Sites

Density

9.8172

g/cm³

Volume

154.79

Å³

Cell a

6.1228

Cell b

6.1228

Cell c

6.1228

α Angle

57.98

β Angle

57.98

γ Angle

57.98

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

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 17)

2θ	d (Å)	I	hkl
29.20	3.0585	100.0	(2,1,1)
30.11	2.9676	84.8	(1,0,-1)
42.44	2.1298	41.9	(2,2,0)
51.19	1.7844	22.0	(3,3,2)
52.92	1.7303	41.1	(3,1,0)
53.48	1.7133	23.3	(2,-1,-1)
60.55	1.5293	14.8	(4,2,2)
62.61	1.4838	11.8	(2,0,-2)
69.10	1.3594	18.9	(4,3,1)
70.55	1.3350	16.8	(3,2,-1)
74.85	1.2685	3.0	(4,4,4)
78.58	1.2175	6.4	(4,0,0)
82.74	1.1664	11.1	(5,4,3)
85.02	1.1409	7.2	(5,2,1)
85.02	1.1409	3.6	(5,1,2)
86.38	1.1264	11.8	(4,1,-1)
86.84	1.1216	10.3	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-1.09281

eV/atom

Energy/atom

-4.90153

eV/atom

Energy above Hull

0.0371

eV/atom

Uncorrected Energy

-4.4893

eV/atom

Volume/atom

15.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.0525

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.731%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7006

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.416

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadofyu aaadvqfj aaadxoza aaaeqibu aaafbgdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778408

Reference Citation

The crystal structure and related material properties of HgBiO3 were obtained from the Materials Project database (MP-ID: mp-778408, 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_HgBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12275912
_cell_length_b   6.12275912
_cell_length_c   6.12275911
_cell_angle_alpha   57.98285020
_cell_angle_beta   57.98285020
_cell_angle_gamma   57.98284921
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBiO3
_chemical_formula_sum   'Hg2 Bi2 O6'
_cell_volume   154.79235641
_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  0.75000000  0.75000000  0.75000000  1.0
  Hg  Hg1  1  0.25000000  0.25000000  0.25000000  1.0
  Bi  Bi2  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.25000000  0.62684100  0.87315900  1.0
  O  O5  1  0.12684100  0.75000000  0.37315900  1.0
  O  O6  1  0.37315900  0.12684100  0.75000000  1.0
  O  O7  1  0.62684100  0.87315900  0.25000000  1.0
  O  O8  1  0.87315900  0.25000000  0.62684100  1.0
  O  O9  1  0.75000000  0.37315900  0.12684100  1.0

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