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Cu3Mo2(HO5)2

High-Entropy Materials HEA

MP-ID: mp-696778 · Space group: P2_1/c (#14)

Basic Information

Formula
Cu3Mo2(HO5)2
MP-ID
mp-696778
Elements
4
Sites
34
Density
4.1108
g/cm³
Volume
439.92
ų
Cell a
14.2050
Å
Cell b
5.4698
Å
Cell c
7.3802
Å
α Angle
50.10
°
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
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
12.46 7.1025 19.6 (2,0,0)
16.86 5.2595 4.5 (1,0,1)
17.50 5.0673 6.8 (1,1,1)
20.06 4.4273 43.3 (2,0,1)
20.60 4.3108 5.7 (2,1,1)
21.17 4.1963 61.3 (0,1,0)
22.09 4.0244 1.7 (1,1,0)
24.14 3.6866 14.0 (0,1,2)
24.51 3.6322 1.7 (3,0,1)
24.64 3.6129 25.0 (2,1,0)
24.95 3.5684 79.0 (1,1,2)
24.96 3.5671 100.0 (3,1,1)
25.08 3.5512 37.7 (4,0,0)
27.25 3.2721 6.9 (2,1,2)
28.42 3.1405 6.4 (3,1,0)
29.70 3.0084 14.2 (4,0,1)
30.08 2.9711 8.6 (4,1,1)
30.74 2.9089 13.6 (3,1,2)
31.60 2.8309 27.1 (0,0,2)
32.24 2.7763 27.8 (1,0,2)
33.03 2.7121 25.9 (0,2,2)
33.04 2.7108 46.3 (4,1,0)
33.64 2.6640 8.9 (1,2,2)
34.09 2.6297 4.8 (2,0,2)
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Energy Properties

Formation Energy/atom
-1.43904
eV/atom
Energy/atom
-6.74839
eV/atom
Energy above Hull
0.0253
eV/atom
Uncorrected Energy
-5.9676
eV/atom
Volume/atom
12.94
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
5.9987
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.013640
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.588
Element Family
Metalloid-Nonmetal
Solute Fraction
0.412
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1218
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3265
J/mol·K
Ω Parameter
3.6307
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.470%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6850
smaller = more stable mixing
VEC
5.118
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.578
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8092
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-696778
Reference Citation

The crystal structure and related material properties of Cu3Mo2(HO5)2 were obtained from the Materials Project database (MP-ID: mp-696778, 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_Cu3Mo2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.20494600
_cell_length_b   5.46982600
_cell_length_c   7.38017725
_cell_angle_alpha   50.10078911
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Mo2(HO5)2
_chemical_formula_sum   'Cu6 Mo4 H4 O20'
_cell_volume   439.92005289
_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
  Cu  Cu2  1  0.59620500  0.62238400  0.01075600  1.0
  Cu  Cu3  1  0.90379500  0.62238400  0.51075600  1.0
  Cu  Cu4  1  0.40379500  0.37761600  0.98924400  1.0
  Cu  Cu5  1  0.09620500  0.37761600  0.48924400  1.0
  Mo  Mo6  1  0.65390900  0.42111300  0.62192600  1.0
  Mo  Mo7  1  0.84609100  0.42111300  0.12192600  1.0
  Mo  Mo8  1  0.34609100  0.57888700  0.37807400  1.0
  Mo  Mo9  1  0.15390900  0.57888700  0.87807400  1.0
  H  H10  1  0.55802400  0.06891100  0.14003800  1.0
  H  H11  1  0.94197600  0.06891100  0.64003800  1.0
  H  H12  1  0.44197600  0.93108900  0.85996200  1.0
  H  H13  1  0.05802400  0.93108900  0.35996200  1.0
  O  O14  1  0.72244100  0.45468100  0.06363800  1.0
  O  O15  1  0.77755900  0.45468100  0.56363800  1.0
  O  O16  1  0.27755900  0.54531900  0.93636200  1.0
  O  O17  1  0.22244100  0.54531900  0.43636200  1.0
  O  O18  1  0.59160800  0.44720000  0.40159700  1.0
  O  O19  1  0.90839200  0.44720000  0.90159700  1.0
  O  O20  1  0.40839200  0.55280000  0.59840300  1.0
  O  O21  1  0.09160800  0.55280000  0.09840300  1.0
  O  O22  1  0.62786900  0.03868100  0.90892000  1.0
  O  O23  1  0.87213100  0.03868100  0.40892000  1.0
  O  O24  1  0.37213100  0.96131900  0.09108000  1.0
  O  O25  1  0.12786900  0.96131900  0.59108000  1.0
  O  O26  1  0.61282900  0.73822900  0.61846800  1.0
  O  O27  1  0.88717100  0.73822900  0.11846800  1.0
  O  O28  1  0.38717100  0.26177100  0.38153200  1.0
  O  O29  1  0.11282900  0.26177100  0.88153200  1.0
  O  O30  1  0.52694400  0.20876300  0.16237000  1.0
  O  O31  1  0.97305600  0.20876300  0.66237000  1.0
  O  O32  1  0.47305600  0.79123700  0.83763000  1.0
  O  O33  1  0.02694400  0.79123700  0.33763000  1.0
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