YbZr(ReO4)6

High-Entropy Materials HEA

MP-ID: mp-3294558 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

YbZr(ReO4)6

MP-ID

mp-3294558

Elements

Sites

Density

5.7595

g/cm³

Volume

509.01

Å³

Cell a

9.8826

Cell b

9.8826

Cell c

6.0181

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.34	8.5586	43.1	(1,0,-1,0)
17.95	4.9413	3.6	(2,-1,-1,0)
18.02	4.9229	2.6	(1,0,-1,1)
20.76	4.2793	5.2	(2,0,-2,0)
23.29	3.8189	100.0	(2,-1,-1,1)
25.54	3.4875	65.7	(2,0,-2,1)
27.57	3.2348	49.1	(3,-1,-2,0)
29.69	3.0090	27.9	(0,0,0,2)
31.36	2.8529	12.9	(3,0,-3,0)
31.40	2.8493	33.5	(3,-1,-2,1)
31.52	2.8387	1.5	(1,0,-1,2)
34.91	2.5700	1.9	(2,-1,-1,2)
36.50	2.4614	1.3	(2,0,-2,2)
36.50	2.4614	2.5	(2,-2,0,2)
37.90	2.3737	1.6	(4,-1,-3,0)
40.87	2.2082	8.9	(4,-1,-3,1)
40.96	2.2032	20.0	(3,-1,-2,2)
42.24	2.1396	2.9	(4,0,-4,0)
42.24	2.1396	5.9	(4,-4,0,0)
43.72	2.0703	5.3	(3,0,-3,2)
43.72	2.0703	10.6	(3,-3,0,2)
44.96	2.0160	2.4	(4,0,-4,1)
44.96	2.0160	4.8	(4,-4,0,1)
46.24	1.9635	3.2	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-1.99425

eV/atom

Energy/atom

-18.15311

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1531

eV/atom

Volume/atom

15.91

Å³

c/a Ratio

0.6090

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7462

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2042

J/mol·K

Ω Parameter

16.0955

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.937%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7562

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.305

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5383

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294558

Reference Citation

The crystal structure and related material properties of YbZr(ReO4)6 were obtained from the Materials Project database (MP-ID: mp-3294558, 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_YbZr(ReO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88258152
_cell_length_b   9.88257967
_cell_length_c   6.01807390
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbZr(ReO4)6
_chemical_formula_sum   'Yb1 Zr1 Re6 O24'
_cell_volume   509.01303574
_cell_formula_units_Z   1
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
  Yb  Yb0  1  0.33333300  0.66666700  0.25000000  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.75000000  1.0
  Re  Re2  1  0.08070610  0.39117673  0.75000000  1.0
  Re  Re3  1  0.40107199  0.29902582  0.25000000  1.0
  Re  Re4  1  0.60882327  0.68952737  0.75000000  1.0
  Re  Re5  1  0.89795283  0.59892801  0.25000000  1.0
  Re  Re6  1  0.31047263  0.91929390  0.75000000  1.0
  Re  Re7  1  0.70097418  0.10204717  0.25000000  1.0
  O  O8  1  0.48939887  0.64002172  0.51722608  1.0
  O  O9  1  0.35997828  0.84937615  0.51722608  1.0
  O  O10  1  0.81482248  0.71495855  0.25000000  1.0
  O  O11  1  0.11289764  0.85080110  0.75000000  1.0
  O  O12  1  0.28504145  0.09986493  0.25000000  1.0
  O  O13  1  0.14919890  0.26209654  0.75000000  1.0
  O  O14  1  0.52232524  0.35848648  0.01268482  1.0
  O  O15  1  0.90013507  0.18517752  0.25000000  1.0
  O  O16  1  0.09824688  0.71348041  0.25000000  1.0
  O  O17  1  0.15062385  0.51060113  0.98277392  1.0
  O  O18  1  0.15062385  0.51060113  0.51722608  1.0
  O  O19  1  0.87401898  0.29278733  0.75000000  1.0
  O  O20  1  0.28651959  0.38476647  0.25000000  1.0
  O  O21  1  0.70721267  0.58123065  0.75000000  1.0
  O  O22  1  0.83616224  0.47767476  0.48731518  1.0
  O  O23  1  0.41876935  0.12598102  0.75000000  1.0
  O  O24  1  0.64151352  0.16383776  0.01268482  1.0
  O  O25  1  0.48939887  0.64002172  0.98277392  1.0
  O  O26  1  0.35997828  0.84937615  0.98277392  1.0
  O  O27  1  0.64151352  0.16383776  0.48731518  1.0
  O  O28  1  0.52232524  0.35848648  0.48731518  1.0
  O  O29  1  0.83616224  0.47767476  0.01268482  1.0
  O  O30  1  0.73790346  0.88710236  0.75000000  1.0
  O  O31  1  0.61523353  0.90175312  0.25000000  1.0

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