Basic Information
Formula
PrAgSn
MP-ID
mp-31421
Elements
3
Sites
6
Density
7.8603
g/cm³
Volume
155.27
ų
Cell a
4.8025
Å
Cell b
4.8025
Å
Cell c
7.7733
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 |
|---|---|---|---|
| 21.36 | 4.1591 | 1.4 | (1,0,-1,0) |
| 22.88 | 3.8867 | 4.1 | (0,0,0,2) |
| 24.27 | 3.6672 | 12.7 | (1,0,-1,1) |
| 31.50 | 2.8397 | 50.0 | (1,0,-1,2) |
| 31.50 | 2.8397 | 100.0 | (1,-1,0,2) |
| 37.45 | 2.4013 | 74.6 | (2,-1,-1,0) |
| 37.45 | 2.4013 | 37.3 | (1,-2,1,0) |
| 41.04 | 2.1992 | 23.8 | (1,0,-1,3) |
| 44.34 | 2.0428 | 2.8 | (2,-1,-1,2) |
| 44.34 | 2.0428 | 1.4 | (1,-2,1,2) |
| 45.13 | 2.0089 | 1.6 | (2,-2,0,1) |
| 46.74 | 1.9433 | 9.9 | (0,0,0,4) |
| 49.72 | 1.8336 | 13.9 | (2,0,-2,2) |
| 49.72 | 1.8336 | 27.8 | (2,-2,0,2) |
| 51.94 | 1.7606 | 1.4 | (1,0,-1,4) |
| 51.94 | 1.7606 | 2.7 | (1,-1,0,4) |
| 56.76 | 1.6218 | 3.0 | (2,0,-2,3) |
| 56.76 | 1.6218 | 6.1 | (2,-2,0,3) |
| 61.37 | 1.5106 | 17.6 | (2,-1,-1,4) |
| 61.37 | 1.5106 | 8.8 | (1,-2,1,4) |
| 63.88 | 1.4573 | 13.1 | (3,-1,-2,2) |
| 63.88 | 1.4573 | 13.1 | (3,-2,-1,2) |
| 63.88 | 1.4573 | 13.1 | (2,-3,1,2) |
| 63.93 | 1.4563 | 12.2 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
-0.61305
eV/atom
Energy/atom
-4.49571
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.8608
eV/atom
Volume/atom
25.88
ų
c/a Ratio
1.6186
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
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
3.3659
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.192%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3844
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.667
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31421
Reference Citation
The crystal structure and related material properties of PrAgSn were obtained from the Materials Project database (MP-ID: mp-31421, 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_PrAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80254184
_cell_length_b 4.80254048
_cell_length_c 7.77330122
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998817
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAgSn
_chemical_formula_sum 'Pr2 Ag2 Sn2'
_cell_volume 155.26671764
_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 0.75107603 1.0
Pr Pr1 1 0.00000000 0.00000000 0.25107603 1.0
Ag Ag2 1 0.66666700 0.33333300 0.55208226 1.0
Ag Ag3 1 0.33333300 0.66666700 0.05208226 1.0
Sn Sn4 1 0.33333300 0.66666700 0.47184071 1.0
Sn Sn5 1 0.66666700 0.33333300 0.97184071 1.0
