RePO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867296 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

RePO5

MP-ID

mp-867296

Elements

Sites

Density

4.7709

g/cm³

Volume

413.74

Å³

Cell a

8.8580

Cell b

8.8580

Cell c

5.2782

α Angle

89.91

β Angle

89.91

γ Angle

92.54

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
10.00	8.8493	100.0	(1,0,0)
14.47	6.1231	8.3	(1,1,0)
19.57	4.5362	1.2	(1,0,1)
19.60	4.5299	2.1	(1,0,-1)
20.07	4.4246	1.7	(2,0,0)
21.83	4.0723	78.0	(1,-1,1)
22.87	3.8891	35.3	(2,1,0)
26.26	3.3935	2.6	(2,0,1)
26.30	3.3882	3.0	(2,0,-1)
27.85	3.2040	18.0	(2,-1,1)
27.86	3.2018	16.0	(2,-1,-1)
27.88	3.2005	4.9	(2,-2,0)
28.48	3.1341	5.0	(2,1,1)
28.54	3.1279	3.9	(2,1,-1)
29.17	3.0615	18.0	(2,2,0)
31.54	2.8364	1.2	(3,-1,0)
32.72	2.7367	6.6	(2,-2,1)
33.97	2.6391	11.8	(0,0,2)
34.82	2.5767	13.9	(3,0,1)
34.87	2.5732	15.9	(3,0,-1)
35.48	2.5301	2.8	(1,0,2)
35.51	2.5279	2.7	(1,0,-2)
35.83	2.5062	5.6	(3,-2,0)
35.93	2.4995	1.1	(3,-1,1)

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Energy Properties

Formation Energy/atom

-2.32380

eV/atom

Energy/atom

-8.41000

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0264

eV/atom

Volume/atom

14.78

Å³

c/a Ratio

0.5959

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7263

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.8733

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.854%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6349

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.045

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Interstitial Alloy

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (5)

aaacibdg aaadwbjj aaaetdse aaafcuem aaagagtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867296

Reference Citation

The crystal structure and related material properties of RePO5 were obtained from the Materials Project database (MP-ID: mp-867296, 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_RePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85800712
_cell_length_b   8.85800712
_cell_length_c   5.27819033
_cell_angle_alpha   89.91363934
_cell_angle_beta   89.91363934
_cell_angle_gamma   92.54182272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePO5
_chemical_formula_sum   'Re4 P4 O20'
_cell_volume   413.74099800
_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
  Re  Re0  1  0.05253937  0.24661662  0.75104588  1.0
  Re  Re1  1  0.75338338  0.94746063  0.74895412  1.0
  Re  Re2  1  0.94746063  0.75338338  0.24895412  1.0
  Re  Re3  1  0.24661662  0.05253937  0.25104588  1.0
  P  P4  1  0.15315727  0.60878362  0.76596843  1.0
  P  P5  1  0.39121638  0.84684273  0.73403157  1.0
  P  P6  1  0.84684273  0.39121638  0.23403157  1.0
  P  P7  1  0.60878362  0.15315727  0.26596843  1.0
  O  O8  1  0.32606476  0.93730853  0.94390110  1.0
  O  O9  1  0.06269147  0.67393524  0.55609890  1.0
  O  O10  1  0.67393524  0.06269147  0.05609890  1.0
  O  O11  1  0.93730853  0.32606476  0.44390110  1.0
  O  O12  1  0.67882345  0.32117655  0.25000000  1.0
  O  O13  1  0.32117655  0.67882345  0.75000000  1.0
  O  O14  1  0.55873556  0.82356043  0.76660238  1.0
  O  O15  1  0.17643957  0.44126444  0.73339762  1.0
  O  O16  1  0.44126444  0.17643957  0.23339762  1.0
  O  O17  1  0.82356043  0.55873556  0.26660238  1.0
  O  O18  1  0.90492500  0.35717183  0.97148817  1.0
  O  O19  1  0.64282817  0.09507500  0.52851183  1.0
  O  O20  1  0.09507500  0.64282817  0.02851183  1.0
  O  O21  1  0.35717183  0.90492500  0.47148817  1.0
  O  O22  1  0.92034222  0.07965778  0.75000000  1.0
  O  O23  1  0.07965778  0.92034222  0.25000000  1.0
  O  O24  1  0.18028179  0.15532191  0.52459005  1.0
  O  O25  1  0.84467809  0.81971821  0.97540995  1.0
  O  O26  1  0.81971821  0.84467809  0.47540995  1.0
  O  O27  1  0.15532191  0.18028179  0.02459005  1.0

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