RbCuPO4

High-Entropy Materials HEA

MP-ID: mp-669427 · Space group: Pna2_1 (#33)

Materials Project API

Basic Information

Formula

RbCuPO4

MP-ID

mp-669427

Elements

Sites

Density

3.5870

g/cm³

Volume

451.79

Å³

Cell a

5.3133

Cell b

9.0637

Cell c

9.3815

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pna2_1

Point Group

mm2

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
13.58	6.5185	14.1	(0,1,1)
21.58	4.1184	2.1	(1,1,1)
21.78	4.0807	2.1	(0,2,1)
25.33	3.5164	8.9	(1,0,2)
27.20	3.2784	97.4	(1,1,2)
27.36	3.2592	45.5	(0,2,2)
27.56	3.2363	100.0	(1,2,1)
30.23	2.9562	39.2	(0,1,3)
31.10	2.8758	10.8	(0,3,1)
33.74	2.6566	38.7	(2,0,0)
34.14	2.6263	44.9	(1,3,0)
34.86	2.5739	1.2	(0,2,3)
35.34	2.5400	4.7	(0,3,2)
36.52	2.4602	1.5	(2,1,1)
38.38	2.3454	8.9	(0,0,4)
38.96	2.3116	10.8	(2,0,2)
39.31	2.2919	2.4	(2,2,0)
39.32	2.2916	2.8	(1,3,2)
39.70	2.2706	5.8	(0,1,4)
39.78	2.2659	1.3	(0,4,0)
40.52	2.2264	4.0	(2,2,1)
40.98	2.2026	1.7	(0,4,1)
41.56	2.1728	4.8	(0,3,3)
43.34	2.0879	14.2	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.13979

eV/atom

Energy/atom

-6.46651

eV/atom

Energy above Hull

0.0446

eV/atom

Uncorrected Energy

-6.0739

eV/atom

Volume/atom

16.14

Å³

c/a Ratio

1.7657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0159

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

2.6462

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9723

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadeffb aaadophf aaadwckz aaaeqkbv aaafbioo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669427

Reference Citation

The crystal structure and related material properties of RbCuPO4 were obtained from the Materials Project database (MP-ID: mp-669427, 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_RbCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31324900
_cell_length_b   9.06370100
_cell_length_c   9.38145800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCuPO4
_chemical_formula_sum   'Rb4 Cu4 P4 O16'
_cell_volume   451.78944250
_cell_formula_units_Z   4
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  0.50995600  0.30492500  0.51227600  1.0
  Rb  Rb1  1  0.00995600  0.80492500  0.98772400  1.0
  Rb  Rb2  1  0.00995600  0.69507500  0.48772400  1.0
  Rb  Rb3  1  0.50995600  0.19507500  0.01227600  1.0
  Cu  Cu4  1  0.52954200  0.58547900  0.16816200  1.0
  Cu  Cu5  1  0.02954200  0.41452100  0.83183800  1.0
  Cu  Cu6  1  0.52954200  0.91452100  0.66816200  1.0
  Cu  Cu7  1  0.02954200  0.08547900  0.33183800  1.0
  P  P8  1  0.51893700  0.59144500  0.80884200  1.0
  P  P9  1  0.01893700  0.40855500  0.19115800  1.0
  P  P10  1  0.01893700  0.09144500  0.69115800  1.0
  P  P11  1  0.51893700  0.90855500  0.30884200  1.0
  O  O12  1  0.17280400  0.55268400  0.21093500  1.0
  O  O13  1  0.17280400  0.94731600  0.71093500  1.0
  O  O14  1  0.49305000  0.86302300  0.46699500  1.0
  O  O15  1  0.15402400  0.21792800  0.76943600  1.0
  O  O16  1  0.49305000  0.63697700  0.96699500  1.0
  O  O17  1  0.75396900  0.06142300  0.75679800  1.0
  O  O18  1  0.67280400  0.05268400  0.28906500  1.0
  O  O19  1  0.67280400  0.44731600  0.78906500  1.0
  O  O20  1  0.65402400  0.78207200  0.23056400  1.0
  O  O21  1  0.75396900  0.43857700  0.25679800  1.0
  O  O22  1  0.25396900  0.56142300  0.74320200  1.0
  O  O23  1  0.15402400  0.28207200  0.26943600  1.0
  O  O24  1  0.25396900  0.93857700  0.24320200  1.0
  O  O25  1  0.99305000  0.13697700  0.53300500  1.0
  O  O26  1  0.65402400  0.71792800  0.73056400  1.0
  O  O27  1  0.99305000  0.36302300  0.03300500  1.0

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