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CuSO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104691 · Space group: P-1 (#2)

Basic Information

Formula
CuSO5
MP-ID
mp-1104691
Elements
3
Sites
14
Density
3.1285
g/cm³
Volume
186.42
ų
Cell a
5.3920
Å
Cell b
5.6208
Å
Cell c
8.1895
Å
α Angle
119.35
°
β Angle
116.08
°
γ Angle
90.31
°
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
16.29 5.4424 64.3 (0,1,-1)
17.11 5.1818 33.6 (1,0,-1)
18.88 4.7004 30.0 (0,1,0)
19.10 4.6461 18.9 (1,0,0)
22.80 3.8999 18.6 (1,-1,0)
24.40 3.6485 18.2 (0,1,-2)
24.58 3.6212 100.0 (1,1,-2)
25.35 3.5132 13.3 (1,0,-2)
26.71 3.3377 12.9 (1,-1,1)
27.43 3.2514 12.3 (1,-1,-1)
29.03 3.0755 2.7 (0,0,2)
29.39 3.0391 40.6 (1,0,1)
29.58 3.0203 32.4 (0,1,1)
32.48 2.7564 13.3 (0,2,-1)
32.91 2.7212 5.1 (0,2,-2)
33.62 2.6659 9.2 (2,0,-1)
34.62 2.5909 3.2 (2,0,-2)
36.13 2.4862 13.7 (1,-2,1)
36.69 2.4497 15.9 (1,-1,2)
36.99 2.4301 1.9 (0,1,-3)
37.32 2.4097 13.2 (2,-1,-1)
37.77 2.3816 15.4 (1,-1,-2)
37.92 2.3725 4.9 (1,0,-3)
38.30 2.3502 3.6 (0,2,0)
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Energy Properties

Formation Energy/atom
-1.19181
eV/atom
Energy/atom
-5.90273
eV/atom
Energy above Hull
0.1017
eV/atom
Uncorrected Energy
-5.4120
eV/atom
Volume/atom
13.32
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.7864
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004220
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7963
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6205
J/mol·K
Ω Parameter
1.0640
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.206%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5718
smaller = more stable mixing
VEC
5.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.796
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.548
Family
O-rich Multi-Component
Matrix Element
O · 0.714

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104691
Reference Citation

The crystal structure and related material properties of CuSO5 were obtained from the Materials Project database (MP-ID: mp-1104691, 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_CuSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39198021
_cell_length_b   5.62082159
_cell_length_c   8.18952891
_cell_angle_alpha   119.34779354
_cell_angle_beta   116.08415053
_cell_angle_gamma   90.30856560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSO5
_chemical_formula_sum   'Cu2 S2 O10'
_cell_volume   186.41918695
_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  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.50000000  1.0
  S  S2  1  0.40550600  0.06572000  0.75469000  1.0
  S  S3  1  0.59449400  0.93428000  0.24531000  1.0
  O  O4  1  0.84331600  0.66298300  0.74353400  1.0
  O  O5  1  0.15668400  0.33701700  0.25646600  1.0
  O  O6  1  0.27904000  0.16960900  0.89349600  1.0
  O  O7  1  0.72096000  0.83039100  0.10650400  1.0
  O  O8  1  0.73309600  0.17314900  0.88569100  1.0
  O  O9  1  0.26690400  0.82685100  0.11430900  1.0
  O  O10  1  0.32088900  0.74294700  0.64111700  1.0
  O  O11  1  0.67911100  0.25705300  0.35888300  1.0
  O  O12  1  0.31608000  0.15929700  0.60554500  1.0
  O  O13  1  0.68392000  0.84070300  0.39445500  1.0
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