Navigation

HEAS Data Platform · Materials Science Database

Co(ReO6)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104481 · Space group: P-1 (#2)

Basic Information

Formula
Co(ReO6)2
MP-ID
mp-1104481
Elements
3
Sites
15
Density
3.7711
g/cm³
Volume
274.47
ų
Cell a
6.5388
Å
Cell b
7.0849
Å
Cell c
7.1599
Å
α Angle
64.49
°
β Angle
69.40
°
γ Angle
71.24
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
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
14.14 6.2632 8.2 (0,1,0)
14.78 5.9952 52.4 (1,0,0)
16.04 5.5255 35.4 (0,1,1)
16.95 5.2315 33.5 (1,1,1)
17.75 4.9967 84.7 (1,0,1)
18.31 4.8458 100.0 (1,1,0)
22.50 3.9515 1.2 (1,-1,0)
22.96 3.8729 1.2 (1,0,-1)
23.42 3.7984 68.3 (0,1,-1)
25.44 3.5013 24.9 (1,1,2)
25.82 3.4502 26.3 (1,2,1)
25.92 3.4378 64.1 (1,-1,-1)
26.89 3.3159 38.5 (0,2,1)
26.91 3.3133 29.4 (0,1,2)
27.43 3.2521 14.8 (1,-1,1)
27.63 3.2280 6.7 (2,1,1)
28.18 3.1669 9.6 (1,1,-1)
28.50 3.1316 9.1 (0,2,0)
28.53 3.1287 12.4 (0,0,2)
28.70 3.1104 15.3 (1,0,2)
29.40 3.0382 2.3 (1,2,0)
29.66 3.0122 14.5 (2,0,1)
29.73 3.0047 5.5 (1,2,2)
29.81 2.9976 3.2 (2,0,0)
Get direct link

Energy Properties

Formation Energy/atom
-1.09681
eV/atom
Energy/atom
-7.19049
eV/atom
Energy above Hull
0.3958
eV/atom
Uncorrected Energy
-6.5317
eV/atom
Volume/atom
18.30
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
7.0000
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.025500
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.800
Element Family
Metalloid-Nonmetal
Solute Fraction
0.200
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6277
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.2187
J/mol·K
Ω Parameter
7.3999
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.289%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6187
smaller = more stable mixing
VEC
4.733
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.439
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5714
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.482
Family
O-rich Multi-Component
Matrix Element
O · 0.800

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104481
Reference Citation

The crystal structure and related material properties of Co(ReO6)2 were obtained from the Materials Project database (MP-ID: mp-1104481, 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_Co(ReO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53878527
_cell_length_b   7.08485809
_cell_length_c   7.15985648
_cell_angle_alpha   64.49202288
_cell_angle_beta   69.39987941
_cell_angle_gamma   71.23509235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(ReO6)2
_chemical_formula_sum   'Co1 Re2 O12'
_cell_volume   274.47391084
_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
  Co  Co0  1  0.50000000  0.00000000  0.00000000  1.0
  Re  Re1  1  0.90565400  0.67891200  0.71752600  1.0
  Re  Re2  1  0.09434600  0.32108800  0.28247400  1.0
  O  O3  1  0.18709000  0.68983100  0.61233000  1.0
  O  O4  1  0.81291000  0.31016900  0.38767000  1.0
  O  O5  1  0.52058500  0.26430500  0.82018400  1.0
  O  O6  1  0.47941500  0.73569500  0.17981600  1.0
  O  O7  1  0.87548000  0.42563900  0.90823400  1.0
  O  O8  1  0.12452000  0.57436100  0.09176600  1.0
  O  O9  1  0.77165800  0.89193300  0.82653100  1.0
  O  O10  1  0.22834200  0.10806700  0.17346900  1.0
  O  O11  1  0.34688700  0.91599900  0.89949800  1.0
  O  O12  1  0.65311300  0.08400100  0.10050200  1.0
  O  O13  1  0.79568300  0.72094700  0.51126800  1.0
  O  O14  1  0.20431700  0.27905300  0.48873200  1.0
Get direct link