Basic Information
Formula
Dy6SbO12
MP-ID
mp-3294036
Elements
3
Sites
19
Density
8.3382
g/cm³
Volume
256.65
ų
Cell a
6.4425
Å
Cell b
6.4425
Å
Cell c
6.4425
Å
α Angle
98.87
°
β Angle
98.87
°
γ Angle
98.87
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.13 | 4.8943 | 8.4 | (1,0,-1) |
| 21.84 | 4.0698 | 3.6 | (1,1,0) |
| 28.87 | 3.0930 | 49.3 | (1,1,1) |
| 29.49 | 3.0286 | 100.0 | (2,-1,0) |
| 29.49 | 3.0286 | 49.8 | (2,0,-1) |
| 31.66 | 2.8257 | 1.0 | (2,-1,-1) |
| 34.00 | 2.6365 | 23.2 | (1,-1,2) |
| 34.00 | 2.6365 | 45.1 | (2,1,-1) |
| 34.30 | 2.6146 | 4.7 | (1,2,0) |
| 34.30 | 2.6146 | 2.4 | (2,1,0) |
| 39.54 | 2.2791 | 6.9 | (2,1,-2) |
| 40.31 | 2.2375 | 1.9 | (1,2,1) |
| 43.13 | 2.0972 | 3.2 | (3,0,-1) |
| 43.37 | 2.0862 | 3.8 | (2,2,-1) |
| 43.82 | 2.0661 | 3.8 | (3,-1,-1) |
| 48.45 | 1.8790 | 28.1 | (1,0,3) |
| 48.45 | 1.8790 | 14.1 | (3,1,0) |
| 49.26 | 1.8499 | 40.8 | (3,-1,-2) |
| 50.33 | 1.8129 | 1.3 | (2,2,1) |
| 50.91 | 1.7936 | 6.2 | (3,-2,1) |
| 53.94 | 1.7000 | 1.3 | (1,3,1) |
| 55.66 | 1.6513 | 1.9 | (1,-2,-3) |
| 55.66 | 1.6513 | 3.8 | (3,2,-1) |
| 57.38 | 1.6059 | 6.5 | (0,3,2) |
Energy Properties
Formation Energy/atom
-3.44372
eV/atom
Energy/atom
-18.66833
eV/atom
Energy above Hull
0.0199
eV/atom
Uncorrected Energy
-18.6683
eV/atom
Volume/atom
13.51
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003910
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.632
Element Family
Metalloid-Nonmetal
Solute Fraction
0.368
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8092
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7277
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.363%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0289
smaller = more stable mixing
VEC
5.947
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7366
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294036
Reference Citation
The crystal structure and related material properties of Dy6SbO12 were obtained from the Materials Project database (MP-ID: mp-3294036, 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_Dy6SbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44247465
_cell_length_b 6.44247521
_cell_length_c 6.44247542
_cell_angle_alpha 98.87446786
_cell_angle_beta 98.87447218
_cell_angle_gamma 98.87447903
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6SbO12
_chemical_formula_sum 'Dy6 Sb1 O12'
_cell_volume 256.65464724
_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
Dy Dy0 1 0.69796446 0.86046450 0.39071955 1.0
Dy Dy1 1 0.39071955 0.69796446 0.86046450 1.0
Dy Dy2 1 0.86046450 0.39071955 0.69796446 1.0
Dy Dy3 1 0.30203554 0.13953550 0.60928045 1.0
Dy Dy4 1 0.60928045 0.30203554 0.13953550 1.0
Dy Dy5 1 0.13953550 0.60928045 0.30203554 1.0
Sb Sb6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.43678562 0.58728290 0.17781812 1.0
O O8 1 0.17781812 0.43678562 0.58728290 1.0
O O9 1 0.58728290 0.17781812 0.43678562 1.0
O O10 1 0.56321438 0.41271710 0.82218188 1.0
O O11 1 0.82218188 0.56321438 0.41271710 1.0
O O12 1 0.41271710 0.82218188 0.56321438 1.0
O O13 1 0.93016217 0.04109106 0.69680271 1.0
O O14 1 0.95890894 0.30319729 0.06983783 1.0
O O15 1 0.30319729 0.06983783 0.95890894 1.0
O O16 1 0.06983783 0.95890894 0.30319729 1.0
O O17 1 0.04109106 0.69680271 0.93016217 1.0
O O18 1 0.69680271 0.93016217 0.04109106 1.0
