Basic Information
Formula
Ba2UCuO6
MP-ID
mp-9238
Elements
4
Sites
10
Density
7.2478
g/cm³
Volume
154.01
ų
Cell a
5.8077
Å
Cell b
6.1412
Å
Cell c
5.8077
Å
α Angle
61.78
°
β Angle
90.00
°
γ Angle
118.22
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 18.10 | 4.9007 | 28.0 | (1,0,0) |
| 19.44 | 4.5662 | 1.1 | (0,1,0) |
| 21.64 | 4.1067 | 1.7 | (1,0,1) |
| 29.25 | 3.0534 | 100.0 | (1,0,-1) |
| 30.79 | 2.9039 | 43.6 | (2,-1,0) |
| 33.23 | 2.6962 | 4.9 | (1,1,0) |
| 35.95 | 2.4982 | 11.6 | (2,-1,1) |
| 39.47 | 2.2831 | 17.0 | (0,2,0) |
| 44.10 | 2.0533 | 25.0 | (2,0,2) |
| 45.93 | 1.9758 | 4.7 | (2,0,-1) |
| 48.04 | 1.8938 | 2.8 | (3,-1,0) |
| 50.88 | 1.7948 | 21.3 | (2,1,0) |
| 52.52 | 1.7423 | 2.3 | (1,2,0) |
| 53.80 | 1.7039 | 37.2 | (3,-1,-1) |
| 56.32 | 1.6336 | 1.5 | (3,0,0) |
| 58.16 | 1.5863 | 2.8 | (3,-2,-2) |
| 60.66 | 1.5267 | 18.3 | (2,0,-2) |
| 62.13 | 1.4940 | 3.0 | (2,1,-1) |
| 64.14 | 1.4519 | 7.8 | (4,-2,0) |
| 65.39 | 1.4272 | 11.0 | (1,2,-1) |
| 65.57 | 1.4237 | 1.6 | (3,1,2) |
| 67.25 | 1.3921 | 2.0 | (4,-2,1) |
| 70.94 | 1.3285 | 1.1 | (3,1,0) |
| 72.02 | 1.3112 | 8.1 | (3,-2,-3) |
Energy Properties
Formation Energy/atom
-2.98890
eV/atom
Energy/atom
-7.88053
eV/atom
Energy above Hull
0.0087
eV/atom
Uncorrected Energy
-7.4683
eV/atom
Volume/atom
15.40
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9990
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006490
μB/ų
Elastic Properties
KVRH
-0.014
GPa
GVRH
-0.002
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
6.654
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-389,406.422
Lame λ
-0.013
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
59.006%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0978
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9238
Reference Citation
The crystal structure and related material properties of Ba2UCuO6 were obtained from the Materials Project database (MP-ID: mp-9238, 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_Ba2UCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80770200
_cell_length_b 6.14121622
_cell_length_c 5.80770200
_cell_angle_alpha 61.78078867
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.21921133
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UCuO6
_chemical_formula_sum 'Ba2 U1 Cu1 O6'
_cell_volume 154.01391607
_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 0.25000000 0.50000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.50000000 0.75000000 1.0
U U2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.25702000 0.00000100 0.25701900 1.0
O O5 1 0.74298000 0.00000000 0.25702000 1.0
O O6 1 0.25702000 0.00000000 0.74298000 1.0
O O7 1 0.74298000 0.99999900 0.74298100 1.0
O O8 1 0.77620400 0.55240800 0.22379600 1.0
O O9 1 0.22379600 0.44759200 0.77620400 1.0
