Basic Information
Formula
Dy5Si3O
MP-ID
mp-3296136
Elements
3
Sites
18
Density
8.0380
g/cm³
Volume
377.12
ų
Cell a
8.3706
Å
Cell b
8.3706
Å
Cell c
6.2151
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.21 | 7.2491 | 1.3 | (1,0,-1,0) |
| 12.21 | 7.2491 | 2.6 | (1,-1,0,0) |
| 21.23 | 4.1853 | 25.9 | (2,-1,-1,0) |
| 24.56 | 3.6246 | 11.2 | (2,0,-2,0) |
| 24.56 | 3.6246 | 22.3 | (2,-2,0,0) |
| 25.66 | 3.4715 | 46.2 | (2,-1,-1,1) |
| 28.73 | 3.1075 | 6.7 | (0,0,0,2) |
| 31.32 | 2.8562 | 62.9 | (1,0,-1,2) |
| 32.68 | 2.7399 | 62.3 | (3,-1,-2,0) |
| 35.82 | 2.5071 | 61.9 | (3,-1,-2,1) |
| 35.82 | 2.5071 | 61.9 | (3,-2,-1,1) |
| 36.00 | 2.4950 | 100.0 | (2,-1,-1,2) |
| 37.21 | 2.4164 | 35.3 | (3,0,-3,0) |
| 43.23 | 2.0926 | 2.1 | (4,-2,-2,0) |
| 43.23 | 2.0926 | 1.0 | (2,-4,2,0) |
| 44.06 | 2.0552 | 1.3 | (3,-1,-2,2) |
| 45.75 | 1.9832 | 2.5 | (2,2,-4,1) |
| 45.75 | 1.9832 | 5.0 | (4,-2,-2,1) |
| 47.67 | 1.9075 | 10.9 | (3,0,-3,2) |
| 49.07 | 1.8567 | 8.4 | (2,-1,-1,3) |
| 50.35 | 1.8123 | 2.1 | (4,0,-4,0) |
| 50.35 | 1.8123 | 4.2 | (4,-4,0,0) |
| 52.74 | 1.7358 | 24.3 | (4,-2,-2,2) |
| 52.74 | 1.7358 | 12.2 | (2,-4,2,2) |
Energy Properties
Formation Energy/atom
-1.39793
eV/atom
Energy/atom
-22.75380
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.7538
eV/atom
Volume/atom
20.95
ų
c/a Ratio
0.7425
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2397
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000640
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.543
Family
Interstitial Alloy
Matrix Element
Dy · 0.556
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296136
Reference Citation
The crystal structure and related material properties of Dy5Si3O were obtained from the Materials Project database (MP-ID: mp-3296136, 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_Dy5Si3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37054742
_cell_length_b 8.37054641
_cell_length_c 6.21505508
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999228
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Si3O
_chemical_formula_sum 'Dy10 Si6 O2'
_cell_volume 377.12325800
_cell_formula_units_Z 2
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 0.76917030 0.76917030 0.25000000 1.0
Dy Dy1 1 0.76917030 1.00000000 0.75000000 1.0
Dy Dy2 1 0.00000000 0.23082970 0.25000000 1.0
Dy Dy3 1 1.00000000 0.76917030 0.75000000 1.0
Dy Dy4 1 0.23082970 0.23082970 0.75000000 1.0
Dy Dy5 1 0.23082970 0.00000000 0.25000000 1.0
Dy Dy6 1 0.66666700 0.33333300 0.00000000 1.0
Dy Dy7 1 0.33333300 0.66666700 0.50000000 1.0
Dy Dy8 1 0.33333300 0.66666700 0.00000000 1.0
Dy Dy9 1 0.66666700 0.33333300 0.50000000 1.0
Si Si10 1 0.39787676 0.00000000 0.75000000 1.0
Si Si11 1 0.39787676 0.39787676 0.25000000 1.0
Si Si12 1 1.00000000 0.60212324 0.25000000 1.0
Si Si13 1 0.00000000 0.39787676 0.75000000 1.0
Si Si14 1 0.60212324 0.60212324 0.75000000 1.0
Si Si15 1 0.60212324 1.00000000 0.25000000 1.0
O O16 1 0.00000000 0.00000000 0.50000000 1.0
O O17 1 0.00000000 0.00000000 0.00000000 1.0
