RbPaCuTe3

High-Entropy Materials HEA

MP-ID: mp-3247982 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

RbPaCuTe3

MP-ID

mp-3247982

Elements

Sites

Density

6.1519

g/cm³

Volume

411.82

Å³

Cell a

8.5520

Cell b

8.5520

Cell c

11.4801

α Angle

90.00

β Angle

90.00

γ Angle

150.63

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
10.69	8.2726	100.0	(1,-1,0)
13.19	6.7116	1.7	(1,-1,1)
15.44	5.7401	6.2	(0,0,2)
18.82	4.7160	18.2	(1,-1,2)
21.18	4.1947	2.1	(1,0,0)
21.18	4.1947	2.1	(0,1,0)
21.48	4.1363	2.8	(2,-2,0)
22.57	3.9399	2.0	(1,0,1)
22.85	3.8914	2.1	(2,-2,1)
25.65	3.4731	31.0	(1,-1,3)
26.14	3.4088	23.4	(2,-1,0)
26.14	3.4088	23.4	(1,-2,0)
26.32	3.3867	2.4	(1,0,2)
26.56	3.3558	1.6	(2,-2,2)
27.29	3.2678	56.3	(2,-1,1)
30.50	2.9309	53.5	(2,-1,2)
31.16	2.8700	23.4	(0,0,4)
31.65	2.8270	14.1	(1,0,3)
31.86	2.8090	1.1	(2,-2,3)
33.04	2.7115	14.4	(1,-1,4)
33.42	2.6813	2.6	(3,-3,1)
34.08	2.6306	14.4	(3,-2,0)
35.26	2.5454	1.5	(2,-1,3)
36.14	2.4856	18.9	(3,-3,2)

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Energy Properties

Formation Energy/atom

-1.00183

eV/atom

Energy/atom

-30.64939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6494

eV/atom

Volume/atom

34.32

Å³

c/a Ratio

1.3424

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004860

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

23.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4686

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 (1)

aaahcusk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247982

Reference Citation

The crystal structure and related material properties of RbPaCuTe3 were obtained from the Materials Project database (MP-ID: mp-3247982, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_RbPaCuTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55198143
_cell_length_b   8.55198093
_cell_length_c   11.48011897
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.62719552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbPaCuTe3
_chemical_formula_sum   'Rb2 Pa2 Cu2 Te6'
_cell_volume   411.82259848
_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  0.24715798  0.75284102  0.25000000  1.0
  Rb  Rb1  1  0.75284102  0.24715798  0.75000000  1.0
  Pa  Pa2  1  0.50000000  0.50000000  0.00000000  1.0
  Pa  Pa3  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.97019479  0.02980421  0.25000000  1.0
  Cu  Cu5  1  0.02980421  0.97019479  0.75000000  1.0
  Te  Te6  1  0.87591704  0.12408196  0.06654452  1.0
  Te  Te7  1  0.56514857  0.43485143  0.25000000  1.0
  Te  Te8  1  0.87591704  0.12408196  0.43345648  1.0
  Te  Te9  1  0.12408196  0.87591704  0.56654452  1.0
  Te  Te10  1  0.43485143  0.56514857  0.75000000  1.0
  Te  Te11  1  0.12408196  0.87591704  0.93345548  1.0

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