Cu3H4SO8

High-Entropy Materials HEA

MP-ID: mp-697994 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Cu3H4SO8

MP-ID

mp-697994

Elements

Sites

Density

3.7412

g/cm³

Volume

629.80

Å³

Cell a

6.1357

Cell b

8.3454

Cell c

12.2996

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic 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
12.82	6.9058	10.9	(0,1,1)
14.40	6.1498	23.1	(0,0,2)
16.14	5.4904	17.8	(1,0,1)
17.92	4.9508	100.0	(0,1,2)
19.35	4.5868	6.4	(1,1,1)
21.29	4.1727	7.2	(0,2,0)
23.08	3.8529	10.2	(1,1,2)
24.19	3.6798	65.5	(0,1,3)
25.80	3.4529	16.5	(0,2,2)
25.82	3.4504	7.4	(1,2,0)
26.14	3.4089	6.6	(1,0,3)
28.28	3.1558	8.6	(1,1,3)
29.04	3.0749	13.9	(0,0,4)
29.11	3.0678	1.1	(2,0,0)
31.92	2.8036	13.2	(2,1,1)
32.62	2.7452	9.1	(2,0,2)
33.01	2.7133	60.1	(0,3,1)
34.39	2.6078	86.2	(2,1,2)
35.42	2.5346	17.9	(0,3,2)
36.20	2.4815	1.0	(1,3,1)
36.29	2.4754	13.8	(0,2,4)
36.35	2.4717	7.6	(2,2,0)
37.10	2.4233	4.9	(2,2,1)
38.14	2.3596	4.5	(0,1,5)

Get direct link

Energy Properties

Formation Energy/atom

-1.25911

eV/atom

Energy/atom

-5.60907

eV/atom

Energy above Hull

0.0321

eV/atom

Uncorrected Energy

-5.2656

eV/atom

Volume/atom

9.84

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

2.9480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6705

smaller = more stable mixing

VEC

4.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.031

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacflco aaaedrnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-697994

Reference Citation

The crystal structure and related material properties of Cu3H4SO8 were obtained from the Materials Project database (MP-ID: mp-697994, 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_Cu3H4SO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13567200
_cell_length_b   8.34539000
_cell_length_c   12.29961100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3H4SO8
_chemical_formula_sum   'Cu12 H16 S4 O32'
_cell_volume   629.79636317
_cell_formula_units_Z   4
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  0.25000000  0.50008500  0.49628100  1.0
  Cu  Cu1  1  0.25000000  0.00008500  0.00371900  1.0
  Cu  Cu2  1  0.75000000  0.49991500  0.50371900  1.0
  Cu  Cu3  1  0.75000000  0.99991500  0.99628100  1.0
  Cu  Cu4  1  0.00372500  0.79162300  0.37322900  1.0
  Cu  Cu5  1  0.49627500  0.29162300  0.12677100  1.0
  Cu  Cu6  1  0.50372500  0.20837700  0.62677100  1.0
  Cu  Cu7  1  0.99627500  0.70837700  0.87322900  1.0
  Cu  Cu8  1  0.99627500  0.20837700  0.62677100  1.0
  Cu  Cu9  1  0.50372500  0.70837700  0.87322900  1.0
  Cu  Cu10  1  0.49627500  0.79162300  0.37322900  1.0
  Cu  Cu11  1  0.00372500  0.29162300  0.12677100  1.0
  H  H12  1  0.25000000  0.86713800  0.52561900  1.0
  H  H13  1  0.25000000  0.36713800  0.97438100  1.0
  H  H14  1  0.75000000  0.13286200  0.47438100  1.0
  H  H15  1  0.75000000  0.63286200  0.02561900  1.0
  H  H16  1  0.25000000  0.78485000  0.72810400  1.0
  H  H17  1  0.25000000  0.28485000  0.77189600  1.0
  H  H18  1  0.75000000  0.21515000  0.27189600  1.0
  H  H19  1  0.75000000  0.71515000  0.22810400  1.0
  H  H20  1  0.02583200  0.01275700  0.83153000  1.0
  H  H21  1  0.47416800  0.51275700  0.66847000  1.0
  H  H22  1  0.52583200  0.98724300  0.16847000  1.0
  H  H23  1  0.97416800  0.48724300  0.33153000  1.0
  H  H24  1  0.97416800  0.98724300  0.16847000  1.0
  H  H25  1  0.52583200  0.48724300  0.33153000  1.0
  H  H26  1  0.47416800  0.01275700  0.83153000  1.0
  H  H27  1  0.02583200  0.51275700  0.66847000  1.0
  S  S28  1  0.25000000  0.63014500  0.13543100  1.0
  S  S29  1  0.25000000  0.13014500  0.36456900  1.0
  S  S30  1  0.75000000  0.36985500  0.86456900  1.0
  S  S31  1  0.75000000  0.86985500  0.63543100  1.0
  O  O32  1  0.25000000  0.76119000  0.21637900  1.0
  O  O33  1  0.25000000  0.26119000  0.28362100  1.0
  O  O34  1  0.75000000  0.23881000  0.78362100  1.0
  O  O35  1  0.75000000  0.73881000  0.71637900  1.0
  O  O36  1  0.25000000  0.69677400  0.02305000  1.0
  O  O37  1  0.25000000  0.19677400  0.47695000  1.0
  O  O38  1  0.75000000  0.30322600  0.97695000  1.0
  O  O39  1  0.75000000  0.80322600  0.52305000  1.0
  O  O40  1  0.04667600  0.53091500  0.15183700  1.0
  O  O41  1  0.45332400  0.03091500  0.34816300  1.0
  O  O42  1  0.54667600  0.46908500  0.84816300  1.0
  O  O43  1  0.95332400  0.96908500  0.65183700  1.0
  O  O44  1  0.95332400  0.46908500  0.84816300  1.0
  O  O45  1  0.54667600  0.96908500  0.65183700  1.0
  O  O46  1  0.45332400  0.53091500  0.15183700  1.0
  O  O47  1  0.04667600  0.03091500  0.34816300  1.0
  O  O48  1  0.25000000  0.77958700  0.47277300  1.0
  O  O49  1  0.25000000  0.27958700  0.02722700  1.0
  O  O50  1  0.75000000  0.22041300  0.52722700  1.0
  O  O51  1  0.75000000  0.72041300  0.97277300  1.0
  O  O52  1  0.25000000  0.19423100  0.72111600  1.0
  O  O53  1  0.25000000  0.69423100  0.77888400  1.0
  O  O54  1  0.75000000  0.80576900  0.27888400  1.0
  O  O55  1  0.75000000  0.30576900  0.22111600  1.0
  O  O56  1  0.51170200  0.54974200  0.39872300  1.0
  O  O57  1  0.98829800  0.04974200  0.10127700  1.0
  O  O58  1  0.01170200  0.45025800  0.60127700  1.0
  O  O59  1  0.48829800  0.95025800  0.89872300  1.0
  O  O60  1  0.48829800  0.45025800  0.60127700  1.0
  O  O61  1  0.01170200  0.95025800  0.89872300  1.0
  O  O62  1  0.98829800  0.54974200  0.39872300  1.0
  O  O63  1  0.51170200  0.04974200  0.10127700  1.0

Get direct link