Basic Information
Formula
DySnAu
MP-ID
mp-31414
Elements
3
Sites
6
Density
11.3252
g/cm³
Volume
140.22
ų
Cell a
4.6622
Å
Cell b
4.6622
Å
Cell c
7.4492
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 23.89 | 3.7246 | 9.8 | (0,0,0,2) |
| 25.09 | 3.5497 | 10.0 | (1,-1,0,1) |
| 25.09 | 3.5497 | 20.0 | (1,0,-1,1) |
| 32.71 | 2.7377 | 100.0 | (1,0,-1,2) |
| 38.62 | 2.3311 | 95.5 | (2,-1,-1,0) |
| 42.75 | 2.1151 | 34.5 | (1,0,-1,3) |
| 45.93 | 1.9760 | 7.3 | (2,-1,-1,2) |
| 45.93 | 1.9760 | 3.6 | (1,1,-2,2) |
| 46.61 | 1.9485 | 5.9 | (2,0,-2,1) |
| 48.91 | 1.8623 | 2.9 | (0,0,0,4) |
| 51.49 | 1.7748 | 9.4 | (2,-2,0,2) |
| 51.49 | 1.7748 | 18.8 | (2,0,-2,2) |
| 54.24 | 1.6911 | 8.3 | (1,0,-1,4) |
| 58.97 | 1.5664 | 4.5 | (2,-2,0,3) |
| 58.97 | 1.5664 | 9.0 | (2,0,-2,3) |
| 62.08 | 1.4950 | 5.0 | (3,-1,-2,1) |
| 63.99 | 1.4550 | 7.9 | (2,-1,-1,4) |
| 66.18 | 1.4121 | 26.8 | (3,-1,-2,2) |
| 66.95 | 1.3977 | 13.0 | (1,0,-1,5) |
| 68.55 | 1.3688 | 4.1 | (2,0,-2,4) |
| 69.89 | 1.3459 | 5.7 | (3,-3,0,0) |
| 69.89 | 1.3459 | 11.5 | (3,0,-3,0) |
| 72.73 | 1.3001 | 5.0 | (3,-2,-1,3) |
| 72.73 | 1.3001 | 9.9 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.81398
eV/atom
Energy/atom
-4.78126
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.6920
eV/atom
Volume/atom
23.37
ų
c/a Ratio
1.5978
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Dy-rich Multi-Component
Matrix Element
Dy · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31414
Reference Citation
The crystal structure and related material properties of DySnAu were obtained from the Materials Project database (MP-ID: mp-31414, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_DySnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66219066
_cell_length_b 4.66219066
_cell_length_c 7.44919606
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000486
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnAu
_chemical_formula_sum 'Dy2 Sn2 Au2'
_cell_volume 140.22326521
_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 -0.00000000 0.00000000 0.24725018 1.0
Dy Dy1 1 -0.00000000 0.00000000 0.74725018 1.0
Sn Sn2 1 0.66666700 0.33333300 0.97311002 1.0
Sn Sn3 1 0.33333300 0.66666700 0.47311002 1.0
Au Au4 1 0.33333300 0.66666700 0.07813979 1.0
Au Au5 1 0.66666700 0.33333300 0.57813979 1.0
