Basic Information
Formula
PrSnAu
MP-ID
mp-31412
Elements
3
Sites
6
Density
9.9049
g/cm³
Volume
153.09
ų
Cell a
4.7596
Å
Cell b
4.7596
Å
Cell c
7.8035
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 |
|---|---|---|---|
| 22.79 | 3.9017 | 12.9 | (0,0,0,2) |
| 24.42 | 3.6447 | 28.0 | (1,0,-1,1) |
| 31.57 | 2.8336 | 75.7 | (1,-1,0,2) |
| 31.57 | 2.8336 | 37.8 | (1,0,-1,2) |
| 37.80 | 2.3798 | 100.0 | (2,-1,-1,0) |
| 41.03 | 2.1998 | 33.2 | (1,0,-1,3) |
| 44.60 | 2.0317 | 9.4 | (1,1,-2,2) |
| 44.60 | 2.0317 | 4.7 | (2,-1,-1,2) |
| 45.52 | 1.9926 | 3.7 | (2,-2,0,1) |
| 45.52 | 1.9926 | 1.8 | (2,0,-2,1) |
| 46.55 | 1.9509 | 6.2 | (0,0,0,4) |
| 50.05 | 1.8223 | 31.6 | (2,0,-2,2) |
| 51.85 | 1.7633 | 3.3 | (1,-1,0,4) |
| 51.85 | 1.7633 | 1.6 | (1,0,-1,4) |
| 57.01 | 1.6154 | 8.6 | (2,-2,0,3) |
| 57.01 | 1.6154 | 4.3 | (2,0,-2,3) |
| 60.61 | 1.5278 | 1.6 | (2,-3,1,1) |
| 60.61 | 1.5278 | 3.1 | (3,-1,-2,1) |
| 61.46 | 1.5087 | 10.9 | (1,1,-2,4) |
| 61.46 | 1.5087 | 5.4 | (2,-1,-1,4) |
| 63.77 | 1.4596 | 15.6 | (1,0,-1,5) |
| 64.39 | 1.4469 | 10.0 | (2,-3,1,2) |
| 64.39 | 1.4469 | 19.9 | (3,-1,-2,2) |
| 65.93 | 1.4168 | 1.6 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.82495
eV/atom
Energy/atom
-4.85125
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.8358
eV/atom
Volume/atom
25.52
ų
c/a Ratio
1.6395
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
Pr · 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
Pr-rich Multi-Component
Matrix Element
Pr · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31412
Reference Citation
The crystal structure and related material properties of PrSnAu were obtained from the Materials Project database (MP-ID: mp-31412, 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_PrSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75955361
_cell_length_b 4.75955431
_cell_length_c 7.80346909
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000218
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSnAu
_chemical_formula_sum 'Pr2 Sn2 Au2'
_cell_volume 153.09141813
_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
Pr Pr0 1 -0.00000000 -0.00000000 0.24780590 1.0
Pr Pr1 1 -0.00000000 -0.00000000 0.74780590 1.0
Sn Sn2 1 0.66666700 0.33333300 0.97295624 1.0
Sn Sn3 1 0.33333300 0.66666700 0.47295624 1.0
Au Au4 1 0.33333300 0.66666700 0.06153787 1.0
Au Au5 1 0.66666700 0.33333300 0.56153787 1.0
