RbUTe3Au

High-Entropy Materials HEA

MP-ID: mp-867843 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

RbUTe3Au

MP-ID

mp-867843

Elements

Sites

Density

7.1442

g/cm³

Volume

419.89

Å³

Cell a

8.5871

Cell b

8.5871

Cell c

11.4290

α Angle

90.00

β Angle

90.00

γ Angle

150.12

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
10.66	8.2967	100.0	(1,-1,0)
13.19	6.7141	3.8	(1,-1,1)
18.86	4.7062	1.0	(1,-1,2)
21.42	4.1484	3.6	(2,-2,0)
22.19	4.0069	1.9	(1,0,1)
25.73	3.4621	6.9	(1,-1,3)
25.77	3.4568	14.4	(2,-1,0)
26.02	3.4249	8.6	(1,0,2)
26.55	3.3571	4.8	(2,-2,2)
26.95	3.3088	47.7	(2,-1,1)
30.22	2.9578	62.2	(2,-1,2)
31.31	2.8573	30.1	(0,0,4)
31.44	2.8452	3.5	(1,0,3)
33.16	2.7015	15.0	(1,-1,4)
33.75	2.6557	5.9	(3,-2,0)
34.68	2.5867	3.6	(3,-2,1)
35.05	2.5600	6.8	(2,-1,3)
36.08	2.4894	11.8	(3,-3,2)
37.34	2.4083	35.6	(3,-2,2)
38.25	2.3531	6.5	(2,-2,4)
40.30	2.2381	6.3	(3,-3,3)
40.75	2.2141	21.3	(1,1,0)
40.95	2.2037	3.2	(1,-1,5)
40.98	2.2023	3.2	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.72219

eV/atom

Energy/atom

-4.88482

eV/atom

Energy above Hull

0.1320

eV/atom

Uncorrected Energy

-4.8848

eV/atom

Volume/atom

34.99

Å³

c/a Ratio

1.3310

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.448%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5693

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacibuh aaadrauh aaadzmpd aaaetayy aaafwzrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867843

Reference Citation

The crystal structure and related material properties of RbUTe3Au were obtained from the Materials Project database (MP-ID: mp-867843, 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_RbUTe3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58708330
_cell_length_b   8.58708330
_cell_length_c   11.42901900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.11630563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbUTe3Au
_chemical_formula_sum   'Rb2 U2 Te6 Au2'
_cell_volume   419.89410640
_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  0.24561200  0.75438800  0.25000000  1.0
  Rb  Rb1  1  0.75438800  0.24561200  0.75000000  1.0
  U  U2  1  0.00000000  0.00000000  0.00000000  1.0
  U  U3  1  0.00000000  0.00000000  0.50000000  1.0
  Te  Te4  1  0.62653400  0.37346600  0.04617900  1.0
  Te  Te5  1  0.93092700  0.06907300  0.25000000  1.0
  Te  Te6  1  0.62653400  0.37346600  0.45382100  1.0
  Te  Te7  1  0.37346600  0.62653400  0.54617900  1.0
  Te  Te8  1  0.06907300  0.93092700  0.75000000  1.0
  Te  Te9  1  0.37346600  0.62653400  0.95382100  1.0
  Au  Au10  1  0.53662400  0.46337600  0.25000000  1.0
  Au  Au11  1  0.46337600  0.53662400  0.75000000  1.0

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