Basic Information
Formula
PrCuSi
MP-ID
mp-8119
Elements
3
Sites
6
Density
6.2185
g/cm³
Volume
124.19
ų
Cell a
4.1773
Å
Cell b
4.1773
Å
Cell c
8.2181
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 21.63 | 4.1090 | 2.3 | (0,0,0,2) |
| 24.61 | 3.6176 | 24.6 | (1,0,-1,0) |
| 26.93 | 3.3110 | 5.6 | (1,0,-1,1) |
| 32.99 | 2.7153 | 100.0 | (1,0,-1,2) |
| 41.34 | 2.1839 | 1.8 | (1,0,-1,3) |
| 43.32 | 2.0886 | 12.2 | (1,1,-2,0) |
| 43.32 | 2.0886 | 24.5 | (2,-1,-1,0) |
| 44.08 | 2.0545 | 11.6 | (0,0,0,4) |
| 48.92 | 1.8619 | 1.9 | (2,-1,-1,2) |
| 50.45 | 1.8088 | 3.7 | (2,0,-2,0) |
| 51.13 | 1.7865 | 7.0 | (1,0,-1,4) |
| 55.51 | 1.6555 | 14.8 | (2,0,-2,2) |
| 55.51 | 1.6555 | 7.4 | (2,-2,0,2) |
| 63.52 | 1.4647 | 22.8 | (2,-1,-1,4) |
| 68.64 | 1.3673 | 2.0 | (3,-1,-2,0) |
| 69.20 | 1.3576 | 1.9 | (2,0,-2,4) |
| 72.91 | 1.2974 | 9.7 | (3,-1,-2,2) |
| 72.91 | 1.2974 | 9.7 | (3,-2,-1,2) |
| 74.00 | 1.2809 | 9.3 | (1,0,-1,6) |
| 79.48 | 1.2059 | 2.0 | (3,0,-3,0) |
| 79.48 | 1.2059 | 4.0 | (3,-3,0,0) |
| 85.26 | 1.1383 | 2.3 | (3,-1,-2,4) |
| 85.26 | 1.1383 | 1.1 | (2,-3,1,4) |
| 89.82 | 1.0919 | 1.9 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
-0.57133
eV/atom
Energy/atom
-5.34466
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.9947
eV/atom
Volume/atom
20.70
ų
c/a Ratio
1.9673
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
0.333
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
1.5334
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.793%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3630
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.444
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-8119
Reference Citation
The crystal structure and related material properties of PrCuSi were obtained from the Materials Project database (MP-ID: mp-8119, 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_PrCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17728785
_cell_length_b 4.17728757
_cell_length_c 8.21806392
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999426
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuSi
_chemical_formula_sum 'Pr2 Cu2 Si2'
_cell_volume 124.19066362
_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 0.50000000 1.0
Pr Pr1 1 -0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1.0
Si Si4 1 0.66666700 0.33333300 0.25000000 1.0
Si Si5 1 0.33333300 0.66666700 0.75000000 1.0
