CuH16(ClO8)2

High-Entropy Materials HEA

MP-ID: mp-705846 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CuH16(ClO8)2

MP-ID

mp-705846

Elements

Sites

Density

1.8271

g/cm³

Volume

739.02

Å³

Cell a

12.7070

Cell b

6.4546

Cell c

9.3900

α Angle

73.65

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.04	7.3501	10.0	(1,0,1)
13.94	6.3535	23.8	(2,0,0)
14.30	6.1937	28.9	(0,1,0)
15.92	5.5675	53.9	(1,1,0)
16.46	5.3844	11.6	(1,1,1)
17.08	5.1925	24.1	(2,0,1)
19.71	4.5052	29.7	(0,0,2)
20.02	4.4350	26.5	(2,1,0)
20.46	4.3408	32.4	(2,1,1)
20.77	4.2771	65.3	(1,1,-1)
20.86	4.2577	81.7	(0,1,2)
20.92	4.2462	30.0	(1,0,2)
22.02	4.0371	6.9	(1,1,2)
23.20	3.8333	100.0	(3,0,1)
24.09	3.6950	14.3	(2,1,-1)
24.22	3.6751	11.0	(2,0,2)
25.18	3.5369	2.6	(2,1,2)
25.48	3.4963	11.0	(3,1,0)
25.83	3.4496	23.7	(3,1,1)
27.57	3.2358	8.0	(0,1,-2)
28.09	3.1768	11.0	(4,0,0)
28.46	3.1357	19.9	(1,1,-2)
28.59	3.1218	53.1	(1,2,1)
29.69	3.0088	2.1	(1,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.98355

eV/atom

Energy/atom

-5.02030

eV/atom

Energy above Hull

0.0487

eV/atom

Uncorrected Energy

-4.7062

eV/atom

Volume/atom

10.56

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.457

Element Family

Alkali-AlkEarth

Solute Fraction

0.543

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9808

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1544

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.658%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6182

smaller = more stable mixing

VEC

2.886

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7075

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabpxyg aaadrowx aaaedmzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-705846

Reference Citation

The crystal structure and related material properties of CuH16(ClO8)2 were obtained from the Materials Project database (MP-ID: mp-705846, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CuH16(ClO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.70698400
_cell_length_b   6.45458400
_cell_length_c   9.38998097
_cell_angle_alpha   73.65431125
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH16(ClO8)2
_chemical_formula_sum   'Cu2 H32 Cl4 O32'
_cell_volume   739.02166970
_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
  Cu  Cu0  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.55897800  0.31592600  0.59792100  1.0
  H  H3  1  0.05897800  0.68407400  0.90207900  1.0
  H  H4  1  0.44102200  0.68407400  0.40207900  1.0
  H  H5  1  0.94102200  0.31592600  0.09792100  1.0
  H  H6  1  0.63683000  0.31370600  0.46708300  1.0
  H  H7  1  0.13683000  0.68629400  0.03291700  1.0
  H  H8  1  0.36317000  0.68629400  0.53291700  1.0
  H  H9  1  0.86317000  0.31370600  0.96708300  1.0
  H  H10  1  0.40420500  0.95429400  0.76431900  1.0
  H  H11  1  0.90420500  0.04570600  0.73568100  1.0
  H  H12  1  0.59579500  0.04570600  0.23568100  1.0
  H  H13  1  0.09579500  0.95429400  0.26431900  1.0
  H  H14  1  0.32047000  0.01238200  0.63468700  1.0
  H  H15  1  0.82047000  0.98761800  0.86531300  1.0
  H  H16  1  0.67953000  0.98761800  0.36531300  1.0
  H  H17  1  0.17953000  0.01238200  0.13468700  1.0
  H  H18  1  0.62834900  0.89571400  0.74994800  1.0
  H  H19  1  0.12834900  0.10428600  0.75005200  1.0
  H  H20  1  0.37165100  0.10428600  0.25005200  1.0
  H  H21  1  0.87165100  0.89571400  0.24994800  1.0
  H  H22  1  0.59763000  0.67848200  0.71352100  1.0
  H  H23  1  0.09763000  0.32151800  0.78647900  1.0
  H  H24  1  0.40237000  0.32151800  0.28647900  1.0
  H  H25  1  0.90237000  0.67848200  0.21352100  1.0
  H  H26  1  0.08128300  0.36885700  0.33881200  1.0
  H  H27  1  0.58128300  0.63114300  0.16118800  1.0
  H  H28  1  0.91871700  0.63114300  0.66118800  1.0
  H  H29  1  0.41871700  0.36885700  0.83881200  1.0
  H  H30  1  0.19717500  0.40277700  0.28740900  1.0
  H  H31  1  0.69717500  0.59722300  0.21259100  1.0
  H  H32  1  0.80282500  0.59722300  0.71259100  1.0
  H  H33  1  0.30282500  0.40277700  0.78740900  1.0
  Cl  Cl34  1  0.86003300  0.25617300  0.40903600  1.0
  Cl  Cl35  1  0.36003300  0.74382700  0.09096400  1.0
  Cl  Cl36  1  0.13996700  0.74382700  0.59096400  1.0
  Cl  Cl37  1  0.63996700  0.25617300  0.90903600  1.0
  O  O38  1  0.76930100  0.39481000  0.41250600  1.0
  O  O39  1  0.26930100  0.60519000  0.08749400  1.0
  O  O40  1  0.23069900  0.60519000  0.58749400  1.0
  O  O41  1  0.73069900  0.39481000  0.91250600  1.0
  O  O42  1  0.92782400  0.36934200  0.28148800  1.0
  O  O43  1  0.42782400  0.63065800  0.21851200  1.0
  O  O44  1  0.07217600  0.63065800  0.71851200  1.0
  O  O45  1  0.57217600  0.36934200  0.78148800  1.0
  O  O46  1  0.92180800  0.21729000  0.54307400  1.0
  O  O47  1  0.42180800  0.78271000  0.95692600  1.0
  O  O48  1  0.07819200  0.78271000  0.45692600  1.0
  O  O49  1  0.57819200  0.21729000  0.04307400  1.0
  O  O50  1  0.82288600  0.05204700  0.38638900  1.0
  O  O51  1  0.32288600  0.94795300  0.11361100  1.0
  O  O52  1  0.17711400  0.94795300  0.61361100  1.0
  O  O53  1  0.67711400  0.05204700  0.88638900  1.0
  O  O54  1  0.56245300  0.29222600  0.49867600  1.0
  O  O55  1  0.06245300  0.70777400  0.00132400  1.0
  O  O56  1  0.43754700  0.70777400  0.50132400  1.0
  O  O57  1  0.93754700  0.29222600  0.99867600  1.0
  O  O58  1  0.39354400  0.03752200  0.65974700  1.0
  O  O59  1  0.89354400  0.96247800  0.84025300  1.0
  O  O60  1  0.60645600  0.96247800  0.34025300  1.0
  O  O61  1  0.10645600  0.03752200  0.15974700  1.0
  O  O62  1  0.61588500  0.83074200  0.66858000  1.0
  O  O63  1  0.11588500  0.16925800  0.83142000  1.0
  O  O64  1  0.38411500  0.16925800  0.33142000  1.0
  O  O65  1  0.88411500  0.83074200  0.16858000  1.0
  O  O66  1  0.15344900  0.35617500  0.37537000  1.0
  O  O67  1  0.65344900  0.64382500  0.12463000  1.0
  O  O68  1  0.84655100  0.64382500  0.62463000  1.0
  O  O69  1  0.34655100  0.35617500  0.87537000  1.0

Get direct link