Navigation

HEAS Data Platform · Materials Science Database

Y5(ReO6)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675733 · Space group: C2/m (#12)

Basic Information

Formula
Y5(ReO6)2
MP-ID
mp-675733
Elements
3
Sites
19
Density
6.7129
g/cm³
Volume
249.58
ų
Cell a
6.8125
Å
Cell b
6.8125
Å
Cell c
7.5075
Å
α Angle
73.71
°
β Angle
73.71
°
γ Angle
48.84
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.39 7.1426 100.0 (0,0,1)
15.01 5.9016 36.8 (1,1,0)
16.27 5.4472 70.3 (1,1,1)
17.44 5.0837 1.1 (1,0,0)
17.44 5.0837 1.1 (0,1,0)
22.30 3.9864 48.1 (1,1,-1)
24.85 3.5830 39.5 (1,1,2)
24.93 3.5713 33.5 (0,0,2)
27.66 3.2255 57.8 (2,1,0)
27.66 3.2255 57.8 (1,2,0)
28.58 3.1237 57.2 (1,0,2)
28.58 3.1237 57.2 (0,1,2)
28.96 3.0828 18.2 (2,2,1)
30.29 2.9508 39.4 (2,2,0)
32.36 2.7662 1.9 (2,1,2)
32.36 2.7662 1.9 (1,2,2)
32.49 2.7554 2.0 (1,0,-2)
32.88 2.7236 50.6 (2,2,2)
33.08 2.7082 50.4 (1,1,-2)
34.22 2.6202 23.6 (1,-1,1)
34.22 2.6202 23.6 (1,-1,-1)
35.31 2.5419 17.5 (2,0,0)
35.31 2.5419 17.5 (0,2,0)
35.89 2.5019 17.2 (2,0,1)
Get direct link

Energy Properties

Formation Energy/atom
-3.31705
eV/atom
Energy/atom
-9.46533
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.8124
eV/atom
Volume/atom
13.14
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0074
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.004040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.632
Element Family
Metalloid-Nonmetal
Solute Fraction
0.368
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8785
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3041
J/mol·K
Ω Parameter
1.4459
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.449%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9948
smaller = more stable mixing
VEC
4.053
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.406
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7997
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.609
Family
O-rich Multi-Component
Matrix Element
O · 0.632

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675733
Reference Citation

The crystal structure and related material properties of Y5(ReO6)2 were obtained from the Materials Project database (MP-ID: mp-675733, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Y5(ReO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81254233
_cell_length_b   6.81253973
_cell_length_c   7.50747631
_cell_angle_alpha   73.71475943
_cell_angle_beta   73.71474945
_cell_angle_gamma   48.84083140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5(ReO6)2
_chemical_formula_sum   'Y5 Re2 O12'
_cell_volume   249.57521847
_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
  Y  Y0  1  0.31455279  0.31458580  0.82483304  1.0
  Y  Y1  1  0.30377808  0.30369808  0.35867790  1.0
  Y  Y2  1  0.69630164  0.69622211  0.64132193  1.0
  Y  Y3  1  0.68541438  0.68544709  0.17516680  1.0
  Y  Y4  1  0.00001970  -0.00001939  0.50000003  1.0
  Re  Re5  1  0.78646210  0.21353786  0.00000014  1.0
  Re  Re6  1  0.21351938  0.78648063  0.00000007  1.0
  O  O7  1  0.99926921  0.99899620  0.79329781  1.0
  O  O8  1  0.49869028  0.49885300  0.17722784  1.0
  O  O9  1  0.59412355  0.09801668  0.57385522  1.0
  O  O10  1  0.09801704  0.59414793  0.57383252  1.0
  O  O11  1  0.08813749  0.58236282  0.08382310  1.0
  O  O12  1  0.58217386  0.08808151  0.08387328  1.0
  O  O13  1  0.91191811  0.41782649  0.91612656  1.0
  O  O14  1  0.41763673  0.91186283  0.91617715  1.0
  O  O15  1  0.90198323  0.40587657  0.42614488  1.0
  O  O16  1  0.40585218  0.90198301  0.42616735  1.0
  O  O17  1  0.50114687  0.50130981  0.82277225  1.0
  O  O18  1  0.00100339  0.00073098  0.20670212  1.0
Get direct link