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Re(ClO)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104836 · Space group: P-1 (#2)

Basic Information

Formula
Re(ClO)3
MP-ID
mp-1104836
Elements
3
Sites
14
Density
3.0853
g/cm³
Volume
366.59
ų
Cell a
5.5331
Å
Cell b
6.5807
Å
Cell c
10.4448
Å
α Angle
98.53
°
β Angle
100.07
°
γ Angle
96.43
°
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
8.73 10.1315 37.2 (0,0,1)
13.75 6.4424 16.2 (0,1,0)
14.98 5.9153 75.5 (0,1,-1)
16.44 5.3930 100.0 (1,0,0)
17.05 5.1991 1.3 (1,0,-1)
17.51 5.0658 59.9 (0,0,2)
17.54 5.0577 82.3 (0,1,1)
19.92 4.4578 42.5 (1,-1,0)
20.10 4.4170 20.0 (1,0,1)
20.36 4.3623 32.9 (0,1,-2)
21.44 4.1455 63.7 (1,-1,-1)
21.60 4.1138 62.7 (1,0,-2)
22.12 4.0181 8.2 (1,-1,1)
22.49 3.9533 31.1 (1,1,-1)
24.14 3.6867 3.9 (0,1,2)
25.32 3.5174 8.4 (1,1,-2)
26.06 3.4191 4.0 (1,-1,-2)
26.39 3.3772 23.5 (0,0,3)
26.56 3.3565 9.5 (1,1,1)
27.20 3.2785 51.6 (1,-1,2)
27.58 3.2342 6.7 (0,2,-1)
27.64 3.2274 1.1 (0,1,-3)
27.69 3.2212 15.1 (0,2,0)
28.32 3.1517 5.1 (1,0,-3)
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Energy Properties

Formation Energy/atom
-0.87212
eV/atom
Energy/atom
-5.56321
eV/atom
Energy above Hull
0.4021
eV/atom
Uncorrected Energy
-5.2688
eV/atom
Volume/atom
26.18
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
3.9995
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.010910
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.877%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5068
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.235
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.429

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104836
Reference Citation

The crystal structure and related material properties of Re(ClO)3 were obtained from the Materials Project database (MP-ID: mp-1104836, 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_Re(ClO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53310600
_cell_length_b   6.58073668
_cell_length_c   10.44482632
_cell_angle_alpha   98.52633076
_cell_angle_beta   100.06847568
_cell_angle_gamma   96.43178930
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re(ClO)3
_chemical_formula_sum   'Re2 Cl6 O6'
_cell_volume   366.58573265
_cell_formula_units_Z   2
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  0.57063500  0.68771000  0.81235900  1.0
  Re  Re1  1  0.42936500  0.31229000  0.18764100  1.0
  Cl  Cl2  1  0.30723300  0.78513900  0.58454300  1.0
  Cl  Cl3  1  0.69276700  0.21486100  0.41545700  1.0
  Cl  Cl4  1  0.34699700  0.37216300  0.73005600  1.0
  Cl  Cl5  1  0.65300300  0.62783700  0.26994400  1.0
  Cl  Cl6  1  0.81995900  0.99323800  0.79923600  1.0
  Cl  Cl7  1  0.18004100  0.00676200  0.20076400  1.0
  O  O8  1  0.78426200  0.61406000  0.92992800  1.0
  O  O9  1  0.21573800  0.38594000  0.07007200  1.0
  O  O10  1  0.36987800  0.80906000  0.89553800  1.0
  O  O11  1  0.63012200  0.19094000  0.10446200  1.0
  O  O12  1  0.68193300  0.65828400  0.64047400  1.0
  O  O13  1  0.31806700  0.34171600  0.35952600  1.0
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