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V2Cu2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-687096 · Space group: P-1 (#2)

Basic Information

Formula
V2Cu2O7
MP-ID
mp-687096
Elements
3
Sites
22
Density
4.0521
g/cm³
Volume
279.46
ų
Cell a
5.1409
Å
Cell b
5.9126
Å
Cell c
9.5141
Å
α Angle
99.75
°
β Angle
97.58
°
γ Angle
96.96
°
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
9.55 9.2621 3.3 (0,0,1)
15.37 5.7639 27.6 (0,1,0)
19.17 4.6311 9.2 (0,0,2)
22.24 3.9965 23.6 (0,1,-2)
23.64 3.7633 2.1 (1,-1,1)
23.77 3.7429 1.2 (1,-1,-1)
23.98 3.7104 4.8 (1,0,-2)
24.79 3.5921 20.8 (1,1,-1)
25.12 3.5450 3.0 (1,1,0)
26.87 3.3178 54.1 (0,1,2)
28.04 3.1824 100.0 (1,1,-2)
28.12 3.1730 27.2 (1,0,2)
28.92 3.0874 2.3 (0,0,3)
28.93 3.0866 5.9 (1,1,1)
28.96 3.0832 69.8 (1,-1,2)
29.18 3.0608 76.0 (1,-1,-2)
30.70 2.9118 4.7 (0,2,-1)
31.03 2.8819 19.7 (0,2,0)
31.54 2.8369 3.0 (1,0,-3)
33.38 2.6842 3.2 (0,2,-2)
33.47 2.6772 32.7 (1,-2,0)
35.18 2.5510 15.7 (1,1,2)
35.62 2.5204 30.1 (2,0,0)
35.76 2.5108 2.3 (1,-2,-1)
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Energy Properties

Formation Energy/atom
-1.77262
eV/atom
Energy/atom
-7.31825
eV/atom
Energy above Hull
0.0376
eV/atom
Uncorrected Energy
-6.5720
eV/atom
Volume/atom
12.70
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
0.0108
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9075
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5452
J/mol·K
Ω Parameter
7.7453
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.854%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8099
smaller = more stable mixing
VEC
5.455
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.661
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8261
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.576
Family
O-rich Multi-Component
Matrix Element
O · 0.636

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-687096
Reference Citation

The crystal structure and related material properties of V2Cu2O7 were obtained from the Materials Project database (MP-ID: mp-687096, 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_V2Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14092800
_cell_length_b   5.91260556
_cell_length_c   9.51408438
_cell_angle_alpha   99.75392119
_cell_angle_beta   97.57541007
_cell_angle_gamma   96.96451832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Cu2O7
_chemical_formula_sum   'V4 Cu4 O14'
_cell_volume   279.45651963
_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
  V  V0  1  0.71315300  0.26757000  0.30282800  1.0
  V  V1  1  0.28684700  0.73243000  0.69717200  1.0
  V  V2  1  0.83672800  0.32808100  0.78172300  1.0
  V  V3  1  0.16327200  0.67191900  0.21827700  1.0
  Cu  Cu4  1  0.72005800  0.85192700  0.99415500  1.0
  Cu  Cu5  1  0.27994200  0.14807300  0.00584500  1.0
  Cu  Cu6  1  0.73248900  0.84614100  0.48497500  1.0
  Cu  Cu7  1  0.26751100  0.15385900  0.51502500  1.0
  O  O8  1  0.41602700  0.82453300  0.34996100  1.0
  O  O9  1  0.73564200  0.54711900  0.89154400  1.0
  O  O10  1  0.95437400  0.12826800  0.88062000  1.0
  O  O11  1  0.08695100  0.89564200  0.60225100  1.0
  O  O12  1  0.44506700  0.31316300  0.38336400  1.0
  O  O13  1  0.91304900  0.10435800  0.39774900  1.0
  O  O14  1  0.61401100  0.12285600  0.12068800  1.0
  O  O15  1  0.04562600  0.87173200  0.11938000  1.0
  O  O16  1  0.58397300  0.17546700  0.65003900  1.0
  O  O17  1  0.10394500  0.44638300  0.68946500  1.0
  O  O18  1  0.55493300  0.68683700  0.61663600  1.0
  O  O19  1  0.89605500  0.55361700  0.31053500  1.0
  O  O20  1  0.26435800  0.45288100  0.10845600  1.0
  O  O21  1  0.38598900  0.87714400  0.87931200  1.0
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