Rb2Hg3Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201152 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Rb2Hg3Bi

MP-ID

mp-3201152

Elements

Sites

Density

7.7425

g/cm³

Volume

210.54

Å³

Cell a

6.8736

Cell b

6.8886

Cell c

6.8886

α Angle

135.71

β Angle

101.09

γ Angle

95.31

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
13.90	6.3696	18.0	(0,1,-1)
13.94	6.3534	23.2	(1,0,0)
19.15	4.6350	12.5	(1,1,-1)
19.59	4.5311	32.1	(0,1,0)
20.31	4.3729	34.2	(1,-1,1)
27.72	3.2180	25.1	(0,2,-1)
27.76	3.2138	40.2	(1,1,0)
28.02	3.1848	17.6	(0,2,-2)
28.09	3.1767	12.8	(2,0,0)
28.35	3.1485	46.2	(1,-2,1)
28.38	3.1446	39.8	(1,0,1)
30.66	2.9158	1.2	(1,2,-2)
30.71	2.9112	1.4	(2,1,-1)
32.16	2.7830	30.6	(1,-2,2)
32.21	2.7790	39.3	(2,-1,1)
33.75	2.6556	100.0	(1,2,-1)
34.54	2.5969	58.0	(1,-1,-1)
37.40	2.4047	3.5	(1,0,-2)
37.41	2.4039	4.6	(0,1,1)
38.86	2.3175	9.3	(2,2,-2)
39.67	2.2720	22.2	(0,3,-2)
39.75	2.2676	16.7	(2,1,0)
39.79	2.2656	4.3	(0,2,0)
40.40	2.2329	12.7	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.34399

eV/atom

Energy/atom

-39.42189

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.4219

eV/atom

Volume/atom

35.09

Å³

c/a Ratio

1.0022

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

Hg · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.8894

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.423%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5587

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.950

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.500

Related Tasks

Related computation task IDs (1)

aaahadlg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201152

Reference Citation

The crystal structure and related material properties of Rb2Hg3Bi were obtained from the Materials Project database (MP-ID: mp-3201152, 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_Rb2Hg3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87361947
_cell_length_b   6.88862304
_cell_length_c   6.88862294
_cell_angle_alpha   135.70589792
_cell_angle_beta   101.08627188
_cell_angle_gamma   95.31141294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2Hg3Bi
_chemical_formula_sum   'Rb2 Hg3 Bi1'
_cell_volume   210.54240674
_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
  Rb  Rb0  1  0.31536905  0.05646209  0.25890696  1.0
  Rb  Rb1  1  0.68255711  0.94325637  0.73930074  1.0
  Hg  Hg2  1  0.90560572  0.34158818  0.56401754  1.0
  Hg  Hg3  1  0.27096552  0.33525797  0.93570555  1.0
  Hg  Hg4  1  0.73042345  0.66831891  0.06210554  1.0
  Bi  Bi5  1  0.09508015  0.65511648  0.43996367  1.0

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