RbH3Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202916 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

RbH3Au

MP-ID

mp-3202916

Elements

Sites

Density

6.2052

g/cm³

Volume

152.78

Å³

Cell a

5.8697

Cell b

5.8697

Cell c

5.8697

α Angle

114.22

β Angle

114.22

γ Angle

100.34

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
19.70	4.5076	30.6	(0,0,1)
23.67	3.7596	9.9	(1,1,-1)
27.99	3.1874	86.6	(1,-1,1)
30.97	2.8872	33.3	(1,1,-2)
30.97	2.8872	100.0	(1,1,0)
36.97	2.4312	3.1	(2,0,-2)
36.97	2.4312	9.2	(0,2,-2)
40.00	2.2538	34.3	(0,0,2)
44.97	2.0159	7.8	(1,-1,2)
47.01	1.9331	3.4	(1,1,-3)
47.01	1.9331	3.4	(3,-1,-1)
48.42	1.8798	10.0	(2,2,-2)
51.43	1.7766	24.2	(2,0,-3)
51.43	1.7766	40.3	(3,-1,-2)
52.76	1.7350	5.0	(2,2,-3)
56.86	1.6192	24.1	(3,1,-3)
57.86	1.5937	5.8	(2,-2,-2)
57.86	1.5937	5.8	(2,-2,2)
63.39	1.4673	2.1	(3,-1,-3)
64.56	1.4436	4.2	(2,2,-4)
64.56	1.4436	12.5	(2,2,0)
65.48	1.4254	4.0	(1,-1,-3)
65.48	1.4254	8.0	(1,-1,3)
65.48	1.4254	4.0	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.20673

eV/atom

Energy/atom

-15.18296

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1830

eV/atom

Volume/atom

15.28

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

H · 0.600

Element Family

Alkali-AlkEarth

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

94.242%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6006

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

H-rich Multi-Component

Matrix Element

H · 0.600

Related Tasks

Related computation task IDs (1)

aaahagbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202916

Reference Citation

The crystal structure and related material properties of RbH3Au were obtained from the Materials Project database (MP-ID: mp-3202916, 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_RbH3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86969334
_cell_length_b   5.86969340
_cell_length_c   5.86969415
_cell_angle_alpha   114.22096195
_cell_angle_beta   114.22097014
_cell_angle_gamma   100.33984796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbH3Au
_chemical_formula_sum   'Rb2 H6 Au2'
_cell_volume   152.78022311
_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  0.75000000  0.75000000  0.00000000  1.0
  Rb  Rb1  1  0.25000000  0.25000000  0.00000000  1.0
  H  H2  1  0.81643066  0.31643066  0.13286133  1.0
  H  H3  1  0.75000000  0.25000000  0.50000000  1.0
  H  H4  1  0.68356934  0.81643066  0.50000000  1.0
  H  H5  1  0.25000000  0.75000000  0.50000000  1.0
  H  H6  1  0.31643066  0.18356934  0.50000000  1.0
  H  H7  1  0.18356934  0.68356934  0.86713867  1.0
  Au  Au8  1  0.50000000  0.00000000  0.50000000  1.0
  Au  Au9  1  0.00000000  0.50000000  0.50000000  1.0

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