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BaV2Cu3(HO5)2

High-Entropy Materials HEA

MP-ID: mp-697492 · Space group: C2/m (#12)

Basic Information

Formula
BaV2Cu3(HO5)2
MP-ID
mp-697492
Elements
5
Sites
18
Density
4.5962
g/cm³
Volume
213.83
ų
Cell a
5.9657
Å
Cell b
5.9657
Å
Cell c
7.8458
Å
α Angle
65.95
°
β Angle
114.05
°
γ Angle
119.75
°
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
12.79 6.9202 29.0 (0,0,1)
17.57 5.0483 15.8 (1,-1,-1)
17.73 5.0028 26.7 (1,0,0)
19.01 4.6688 19.3 (1,0,-1)
19.50 4.5513 10.8 (1,-1,0)
25.75 3.4601 24.8 (0,0,2)
27.28 3.2693 100.0 (1,0,-2)
28.09 3.1770 42.1 (1,-1,1)
29.84 2.9942 18.3 (1,1,0)
29.97 2.9813 36.2 (2,-1,-1)
32.31 2.7706 40.3 (2,-1,-2)
32.59 2.7480 41.2 (1,1,1)
33.10 2.7066 36.3 (2,-1,0)
34.32 2.6131 21.5 (1,-1,-3)
34.84 2.5753 15.0 (2,0,-1)
35.15 2.5532 37.8 (1,0,2)
35.24 2.5470 6.6 (2,-2,-1)
35.57 2.5242 13.9 (2,-2,-2)
35.90 2.5014 32.6 (2,0,0)
38.57 2.3344 60.0 (2,0,-2)
39.60 2.2756 27.7 (2,-2,0)
40.49 2.2276 1.0 (2,-2,-3)
41.44 2.1789 2.8 (2,0,1)
46.10 1.9688 3.3 (2,0,-3)
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Energy Properties

Formation Energy/atom
-1.83424
eV/atom
Energy/atom
-6.75948
eV/atom
Energy above Hull
0.0402
eV/atom
Uncorrected Energy
-6.1889
eV/atom
Volume/atom
11.88
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
3.0024
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.014040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2740
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5922
J/mol·K
Ω Parameter
15.9138
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.415%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8648
smaller = more stable mixing
VEC
4.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.370
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7916
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-697492
Reference Citation

The crystal structure and related material properties of BaV2Cu3(HO5)2 were obtained from the Materials Project database (MP-ID: mp-697492, 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_BaV2Cu3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96573402
_cell_length_b   5.96573402
_cell_length_c   7.84575791
_cell_angle_alpha   65.94950553
_cell_angle_beta   114.05049447
_cell_angle_gamma   119.74960934
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Cu3(HO5)2
_chemical_formula_sum   'Ba1 V2 Cu3 H2 O10'
_cell_volume   213.83034556
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.50000000  1.0
  V  V1  1  0.41440800  0.58559200  0.73037000  1.0
  V  V2  1  0.58559200  0.41440800  0.26963000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.00000000  1.0
  H  H6  1  0.73865500  0.26134500  0.72648800  1.0
  H  H7  1  0.26134500  0.73865500  0.27351200  1.0
  O  O8  1  0.79109700  0.20890300  0.87597500  1.0
  O  O9  1  0.20890300  0.79109700  0.12402500  1.0
  O  O10  1  0.76680500  0.71885000  0.81603000  1.0
  O  O11  1  0.28115000  0.23319500  0.81603000  1.0
  O  O12  1  0.23319500  0.28115000  0.18397000  1.0
  O  O13  1  0.71885000  0.76680500  0.18397000  1.0
  O  O14  1  0.27878500  0.72121500  0.79787300  1.0
  O  O15  1  0.72121500  0.27878500  0.20212700  1.0
  O  O16  1  0.66844000  0.33156000  0.51582700  1.0
  O  O17  1  0.33156000  0.66844000  0.48417300  1.0
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