Ba2LuSbO6
高熵材料 HEAMP-ID: mp-647903 · Space group: Fm-3m (#225)
Basic Information
Formula
Ba2LuSbO6
MP-ID
mp-647903
Elements
4
Sites
10
Density
5.3289
g/cm³
Volume
207.96
ų
Cell a
6.6502
Å
Cell b
6.6502
Å
Cell c
6.6502
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.32 | 5.4299 | 2.0 | (1,1,1) |
| 26.81 | 3.3251 | 100.0 | (2,1,1) |
| 31.55 | 2.8357 | 1.3 | (2,1,0) |
| 32.99 | 2.7149 | 2.5 | (2,2,2) |
| 38.28 | 2.3512 | 30.6 | (2,2,0) |
| 47.35 | 1.9197 | 43.1 | (3,3,2) |
| 55.25 | 1.6626 | 20.1 | (4,2,2) |
| 62.45 | 1.4870 | 19.1 | (4,3,1) |
| 69.21 | 1.3575 | 6.6 | (4,4,4) |
| 75.67 | 1.2568 | 22.2 | (5,4,3) |
| 81.96 | 1.1756 | 3.1 | (4,4,0) |
| 88.14 | 1.1084 | 11.8 | (6,3,3) |
Energy Properties
Formation Energy/atom
-0.90004
eV/atom
Energy/atom
-5.11768
eV/atom
Energy above Hull
2.2285
eV/atom
Uncorrected Energy
-4.7055
eV/atom
Volume/atom
20.80
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
1.1600
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.005580
μB/ų
Elastic Properties
Elastic data not available
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
58.725%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1021
smaller = more stable mixing
VEC
3.500
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-647903
Reference Citation
The crystal structure and related material properties of Ba2LuSbO6 were obtained from the Materials Project database (MP-ID: mp-647903, 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_Ba2LuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65018513
_cell_length_b 6.65018513
_cell_length_c 6.65018513
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuSbO6
_chemical_formula_sum 'Ba2 Lu1 Sb1 O6'
_cell_volume 207.96306438
_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 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.50000000 0.00000000 0.50000000 1.0
O O5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.00000000 0.50000000 0.50000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
