Basic Information
Formula
PrCoSi
MP-ID
mp-1018892
Elements
3
Sites
6
Density
6.5254
g/cm³
Volume
116.00
ų
Cell a
4.0415
Å
Cell b
4.0415
Å
Cell c
7.1020
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 12.46 | 7.1020 | 9.3 | (0,0,1) |
| 25.08 | 3.5510 | 6.2 | (0,0,2) |
| 25.36 | 3.5126 | 100.0 | (1,0,1) |
| 31.30 | 2.8578 | 30.1 | (1,1,0) |
| 33.60 | 2.6676 | 65.4 | (1,0,2) |
| 33.81 | 2.6512 | 41.8 | (1,1,1) |
| 38.01 | 2.3673 | 20.2 | (0,0,3) |
| 40.52 | 2.2263 | 79.4 | (1,1,2) |
| 44.35 | 2.0427 | 7.6 | (1,0,3) |
| 44.85 | 2.0207 | 50.9 | (2,0,0) |
| 50.03 | 1.8231 | 2.3 | (1,1,3) |
| 52.07 | 1.7563 | 3.6 | (2,0,2) |
| 52.22 | 1.7516 | 28.5 | (2,1,1) |
| 56.62 | 1.6256 | 25.4 | (1,0,4) |
| 57.19 | 1.6108 | 28.0 | (2,1,2) |
| 60.21 | 1.5370 | 20.4 | (2,0,3) |
| 61.48 | 1.5081 | 3.6 | (1,1,4) |
| 64.91 | 1.4366 | 4.9 | (2,1,3) |
| 65.30 | 1.4289 | 16.1 | (2,2,0) |
| 70.62 | 1.3338 | 1.1 | (2,0,4) |
| 71.12 | 1.3256 | 1.6 | (2,2,2) |
| 71.25 | 1.3236 | 5.6 | (3,0,1) |
| 74.20 | 1.2780 | 5.4 | (3,1,0) |
| 74.61 | 1.2720 | 14.0 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.63168
eV/atom
Energy/atom
-6.41642
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.7708
eV/atom
Volume/atom
19.33
ų
c/a Ratio
1.7573
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7412
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006390
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
0.9127
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.320%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3584
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.556
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018892
Reference Citation
The crystal structure and related material properties of PrCoSi were obtained from the Materials Project database (MP-ID: mp-1018892, 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_PrCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04148365
_cell_length_b 4.04148365
_cell_length_c 7.10202881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCoSi
_chemical_formula_sum 'Pr2 Co2 Si2'
_cell_volume 116.00162741
_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 0.75000000 0.75000000 0.31060018 1.0
Pr Pr1 1 0.25000000 0.25000000 0.68939982 1.0
Co Co2 1 0.75000000 0.25000000 -0.00000000 1.0
Co Co3 1 0.25000000 0.75000000 -0.00000000 1.0
Si Si4 1 0.75000000 0.75000000 0.83965800 1.0
Si Si5 1 0.25000000 0.25000000 0.16034200 1.0
