BaYCuMoO5
High-Entropy Materials HEAMP-ID: mp-1042500 · Space group: P4mm (#99)
Basic Information
Formula
BaYCuMoO5
MP-ID
mp-1042500
Elements
5
Sites
9
Density
6.0403
g/cm³
Volume
128.03
ų
Cell a
4.0265
Å
Cell b
4.0265
Å
Cell c
7.8968
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 |
|---|---|---|---|
| 22.08 | 4.0265 | 1.4 | (1,0,0) |
| 24.82 | 3.5871 | 14.6 | (1,0,1) |
| 31.42 | 2.8472 | 50.9 | (1,1,0) |
| 31.74 | 2.8192 | 100.0 | (1,0,2) |
| 33.46 | 2.6784 | 1.4 | (1,1,1) |
| 34.06 | 2.6323 | 12.5 | (0,0,3) |
| 39.00 | 2.3094 | 7.3 | (1,1,2) |
| 40.96 | 2.2033 | 5.9 | (1,0,3) |
| 45.03 | 2.0133 | 34.9 | (2,0,0) |
| 45.97 | 1.9742 | 5.2 | (0,0,4) |
| 47.01 | 1.9328 | 9.1 | (1,1,3) |
| 51.56 | 1.7726 | 1.7 | (1,0,4) |
| 52.09 | 1.7557 | 3.9 | (2,1,1) |
| 56.14 | 1.6384 | 38.5 | (2,1,2) |
| 56.74 | 1.6224 | 12.7 | (1,1,4) |
| 57.64 | 1.5992 | 9.8 | (2,0,3) |
| 58.43 | 1.5794 | 1.3 | (0,0,5) |
| 62.49 | 1.4862 | 2.9 | (2,1,3) |
| 63.25 | 1.4703 | 9.1 | (1,0,5) |
| 65.58 | 1.4236 | 10.4 | (2,2,0) |
| 66.31 | 1.4096 | 6.8 | (2,0,4) |
| 67.86 | 1.3811 | 1.3 | (1,1,5) |
| 70.83 | 1.3304 | 1.4 | (2,1,4) |
| 74.52 | 1.2733 | 8.7 | (3,1,0) |
Energy Properties
Formation Energy/atom
-2.40766
eV/atom
Energy/atom
-7.75352
eV/atom
Energy above Hull
0.2774
eV/atom
Uncorrected Energy
-7.0161
eV/atom
Volume/atom
14.23
ų
c/a Ratio
1.9612
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.5056
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.019570
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
16.8445
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.565%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0022
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.524
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-1042500
Reference Citation
The crystal structure and related material properties of BaYCuMoO5 were obtained from the Materials Project database (MP-ID: mp-1042500, 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_BaYCuMoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02652300
_cell_length_b 4.02652300
_cell_length_c 7.89682200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCuMoO5
_chemical_formula_sum 'Ba1 Y1 Cu1 Mo1 O5'
_cell_volume 128.03028645
_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 0.99494000 1.0
Y Y1 1 0.00000000 0.00000000 0.44264800 1.0
Cu Cu2 1 0.50000000 0.50000000 0.27011700 1.0
Mo Mo3 1 0.50000000 0.50000000 0.68553000 1.0
O O4 1 0.00000000 0.50000000 0.64301900 1.0
O O5 1 0.50000000 0.00000000 0.64301900 1.0
O O6 1 0.00000000 0.50000000 0.28256600 1.0
O O7 1 0.50000000 0.00000000 0.28256600 1.0
O O8 1 0.50000000 0.50000000 0.94351100 1.0
