BaYVCuO5
High-Entropy Materials HEAMP-ID: mp-1042482 · Space group: P4mm (#99)
Basic Information
Formula
BaYVCuO5
MP-ID
mp-1042482
Elements
5
Sites
9
Density
5.6802
g/cm³
Volume
122.99
ų
Cell a
3.9189
Å
Cell b
3.9189
Å
Cell c
8.0086
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.05 | 8.0086 | 7.8 | (0,0,1) |
| 22.20 | 4.0043 | 3.7 | (0,0,2) |
| 22.69 | 3.9189 | 8.7 | (1,0,0) |
| 25.30 | 3.5200 | 5.3 | (1,0,1) |
| 31.95 | 2.8008 | 100.0 | (1,0,2) |
| 32.31 | 2.7711 | 42.9 | (1,1,0) |
| 33.57 | 2.6695 | 7.0 | (0,0,3) |
| 34.24 | 2.6187 | 4.6 | (1,1,1) |
| 39.55 | 2.2787 | 13.7 | (1,1,2) |
| 40.90 | 2.2063 | 9.4 | (1,0,3) |
| 45.29 | 2.0022 | 6.3 | (0,0,4) |
| 46.34 | 1.9594 | 31.4 | (2,0,0) |
| 47.28 | 1.9225 | 5.1 | (1,1,3) |
| 51.24 | 1.7829 | 2.9 | (1,0,4) |
| 51.96 | 1.7600 | 1.8 | (2,0,2) |
| 52.19 | 1.7526 | 2.1 | (2,1,0) |
| 53.52 | 1.7121 | 1.5 | (2,1,1) |
| 56.72 | 1.6229 | 14.4 | (1,1,4) |
| 57.39 | 1.6055 | 36.1 | (2,1,2) |
| 57.54 | 1.6017 | 2.0 | (0,0,5) |
| 58.42 | 1.5796 | 4.8 | (2,0,3) |
| 62.66 | 1.4827 | 6.3 | (1,0,5) |
| 63.50 | 1.4651 | 4.7 | (2,1,3) |
| 66.80 | 1.4004 | 7.7 | (2,0,4) |
Energy Properties
Formation Energy/atom
-2.65649
eV/atom
Energy/atom
-7.80660
eV/atom
Energy above Hull
0.2368
eV/atom
Uncorrected Energy
-7.2360
eV/atom
Volume/atom
13.67
ų
c/a Ratio
2.0436
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.6627
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.013520
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
1.3031
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8339
J/mol·K
Ω Parameter
6.4237
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.571%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0410
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.239
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8097
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042482
Reference Citation
The crystal structure and related material properties of BaYVCuO5 were obtained from the Materials Project database (MP-ID: mp-1042482, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_BaYVCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91886900
_cell_length_b 3.91886900
_cell_length_c 8.00863200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYVCuO5
_chemical_formula_sum 'Ba1 Y1 V1 Cu1 O5'
_cell_volume 122.99284015
_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 0.00865800 1.0
Y Y1 1 0.00000000 0.00000000 0.45974500 1.0
V V2 1 0.50000000 0.50000000 0.70136400 1.0
Cu Cu3 1 0.50000000 0.50000000 0.26857000 1.0
O O4 1 0.00000000 0.50000000 0.63197600 1.0
O O5 1 0.50000000 0.00000000 0.63197600 1.0
O O6 1 0.00000000 0.50000000 0.27546900 1.0
O O7 1 0.50000000 0.00000000 0.27546900 1.0
O O8 1 0.50000000 0.50000000 0.92961100 1.0
