RbHg3

Traditional Materials TRA

MP-ID: mp-975170 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

RbHg3

MP-ID

mp-975170

Elements

Sites

Density

8.6452

g/cm³

Volume

264.01

Å³

Cell a

7.4288

Cell b

7.4288

Cell c

5.5239

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 24)

2θ	d (Å)	I	hkl
13.76	6.4335	23.8	(1,0,-1,0)
21.20	4.1910	2.1	(1,0,-1,1)
23.96	3.7144	2.2	(2,-1,-1,0)
27.73	3.2168	23.8	(2,0,-2,0)
32.20	2.7798	100.0	(2,0,-2,1)
32.42	2.7620	24.4	(0,0,0,2)
35.37	2.5380	5.3	(1,0,-1,2)
36.97	2.4316	2.0	(2,1,-3,0)
40.53	2.2256	11.3	(3,-1,-2,1)
40.71	2.2164	1.2	(2,-1,-1,2)
42.14	2.1445	1.5	(3,0,-3,0)
43.17	2.0955	14.7	(2,0,-2,2)
45.37	1.9991	10.3	(3,0,-3,1)
49.05	1.8572	10.9	(2,2,-4,0)
49.05	1.8572	5.4	(4,-2,-2,0)
49.97	1.8251	2.5	(3,-1,-2,2)
54.15	1.6939	1.5	(3,0,-3,2)
57.28	1.6084	1.8	(4,0,-4,0)
57.69	1.5980	19.4	(2,0,-2,3)
59.90	1.5443	11.3	(4,0,-4,1)
60.03	1.5412	12.0	(2,2,-4,2)
60.03	1.5412	6.0	(4,-2,-2,2)
62.98	1.4760	4.4	(3,2,-5,0)
62.98	1.4760	2.2	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.21249

eV/atom

Energy/atom

-0.68988

eV/atom

Energy above Hull

0.0156

eV/atom

Uncorrected Energy

-40.7395

eV/atom

Volume/atom

33.00

Å³

c/a Ratio

0.7436

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

0.631

Family

Binary Alloy

Matrix Element

Hg · 0.750

Related Tasks

Related computation task IDs (3)

aaacdmss aaaduodw aaaelcaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975170

Reference Citation

The crystal structure and related material properties of RbHg3 were obtained from the Materials Project database (MP-ID: mp-975170, 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_RbHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42878092
_cell_length_b   7.42878182
_cell_length_c   5.52391976
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999601
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbHg3
_chemical_formula_sum   'Rb2 Hg6'
_cell_volume   264.00561558
_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
  Rb  Rb0  1  0.33333300  0.66666700  0.75000100  1.0
  Rb  Rb1  1  0.66666700  0.33333300  0.25000100  1.0
  Hg  Hg2  1  0.14639051  0.29278103  0.25000100  1.0
  Hg  Hg3  1  0.70721897  0.85360949  0.25000100  1.0
  Hg  Hg4  1  0.14639051  0.85360949  0.25000100  1.0
  Hg  Hg5  1  0.85360949  0.70721897  0.75000100  1.0
  Hg  Hg6  1  0.29278103  0.14639051  0.75000100  1.0
  Hg  Hg7  1  0.85360949  0.14639051  0.75000100  1.0

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