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V2Cu3H6O11

High-Entropy Materials HEA

MP-ID: mp-721062 · Space group: C2/m (#12)

Basic Information

Formula
V2Cu3H6O11
MP-ID
mp-721062
Elements
4
Sites
22
Density
3.4088
g/cm³
Volume
231.18
ų
Cell a
6.2215
Å
Cell b
6.2215
Å
Cell c
7.1968
Å
α Angle
83.98
°
β Angle
96.02
°
γ Angle
123.30
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
12.39 7.1455 100.0 (0,0,1)
16.31 5.4363 2.6 (1,-1,0)
17.08 5.1917 2.4 (1,0,0)
19.30 4.5986 4.5 (1,-1,-1)
20.57 4.3186 6.1 (1,0,-1)
21.69 4.0976 2.1 (1,-1,1)
21.72 4.0909 5.5 (1,0,1)
24.92 3.5727 4.2 (0,0,2)
28.21 3.1637 14.8 (1,-1,-2)
28.90 3.0894 4.7 (2,-1,0)
29.53 3.0247 18.0 (1,0,-2)
30.25 2.9545 1.9 (1,1,0)
30.33 2.9468 7.3 (2,-1,-1)
31.19 2.8680 14.1 (1,0,2)
31.56 2.8347 7.1 (1,-1,2)
32.73 2.7362 5.7 (2,-1,1)
32.80 2.7303 3.9 (1,1,1)
32.95 2.7181 11.8 (2,-2,0)
33.86 2.6475 12.7 (2,-2,-1)
34.55 2.5959 19.7 (2,0,0)
36.14 2.4857 1.6 (2,0,-1)
36.47 2.4640 2.9 (2,-1,-2)
36.75 2.4455 1.1 (2,-2,1)
37.53 2.3965 21.5 (2,0,1)
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Energy Properties

Formation Energy/atom
-1.48498
eV/atom
Energy/atom
-6.26971
eV/atom
Energy above Hull
0.0295
eV/atom
Uncorrected Energy
-5.7717
eV/atom
Volume/atom
10.51
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
1.0004
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.004330
μB/ų

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
1.1906
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8987
J/mol·K
Ω Parameter
16.5631
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.721%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7298
smaller = more stable mixing
VEC
4.227
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.248
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8588
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-721062
Reference Citation

The crystal structure and related material properties of V2Cu3H6O11 were obtained from the Materials Project database (MP-ID: mp-721062, 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_V2Cu3H6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22151949
_cell_length_b   6.22151949
_cell_length_c   7.19674848
_cell_angle_alpha   83.98015160
_cell_angle_beta   96.01984840
_cell_angle_gamma   123.29743166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Cu3H6O11
_chemical_formula_sum   'V2 Cu3 H6 O11'
_cell_volume   231.17586261
_cell_formula_units_Z   1
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
  V  V0  1  0.50539800  0.49460200  0.74959700  1.0
  V  V1  1  0.49460200  0.50539800  0.25040300  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.00000000  1.0
  H  H5  1  0.15043000  0.84957000  0.73948700  1.0
  H  H6  1  0.84957000  0.15043000  0.26051300  1.0
  H  H7  1  0.01697300  0.72429700  0.43928500  1.0
  H  H8  1  0.27570300  0.98302700  0.43928500  1.0
  H  H9  1  0.98302700  0.27570300  0.56071500  1.0
  H  H10  1  0.72429700  0.01697300  0.56071500  1.0
  O  O11  1  0.50000000  0.50000000  0.50000000  1.0
  O  O12  1  0.15324700  0.84675300  0.88246100  1.0
  O  O13  1  0.84675300  0.15324700  0.11753900  1.0
  O  O14  1  0.19354400  0.33449900  0.81060700  1.0
  O  O15  1  0.66550100  0.80645600  0.81060700  1.0
  O  O16  1  0.80645600  0.66550100  0.18939300  1.0
  O  O17  1  0.33449900  0.19354400  0.18939300  1.0
  O  O18  1  0.33752400  0.66247600  0.14580100  1.0
  O  O19  1  0.66247600  0.33752400  0.85419900  1.0
  O  O20  1  0.16995500  0.83004500  0.52141500  1.0
  O  O21  1  0.83004500  0.16995500  0.47858500  1.0
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