Basic Information
Formula
Pr(CoB)4
MP-ID
mp-975663
Elements
3
Sites
18
Density
7.4441
g/cm³
Volume
187.32
ų
Cell a
7.0506
Å
Cell b
7.0506
Å
Cell c
3.7682
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/n
Point Group
4/m
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 |
|---|---|---|---|
| 17.79 | 4.9856 | 1.9 | (1,1,0) |
| 17.79 | 4.9855 | 1.9 | (1,-1,0) |
| 25.26 | 3.5253 | 36.7 | (0,2,0) |
| 25.26 | 3.5253 | 36.7 | (2,0,0) |
| 26.83 | 3.3234 | 44.3 | (0,1,1) |
| 26.83 | 3.3234 | 44.3 | (1,0,1) |
| 26.83 | 3.3234 | 44.3 | (1,0,-1) |
| 26.83 | 3.3234 | 44.3 | (0,1,-1) |
| 29.72 | 3.0062 | 8.4 | (1,1,1) |
| 29.72 | 3.0062 | 8.4 | (1,-1,-1) |
| 29.72 | 3.0062 | 8.4 | (1,1,-1) |
| 29.72 | 3.0062 | 8.4 | (1,-1,1) |
| 34.85 | 2.5744 | 1.2 | (0,2,1) |
| 34.85 | 2.5744 | 1.2 | (2,0,1) |
| 34.85 | 2.5744 | 1.2 | (2,0,-1) |
| 34.85 | 2.5744 | 1.2 | (0,2,-1) |
| 36.03 | 2.4928 | 27.6 | (2,2,0) |
| 36.03 | 2.4928 | 27.6 | (2,-2,0) |
| 37.18 | 2.4182 | 100.0 | (1,2,1) |
| 37.18 | 2.4182 | 2.5 | (2,1,1) |
| 37.18 | 2.4182 | 2.5 | (1,-2,-1) |
| 37.18 | 2.4182 | 2.5 | (2,1,-1) |
| 37.18 | 2.4182 | 100.0 | (1,2,-1) |
| 37.18 | 2.4182 | 100.0 | (2,-1,1) |
Energy Properties
Formation Energy/atom
-0.43311
eV/atom
Energy/atom
-7.10497
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.7850
eV/atom
Volume/atom
10.41
ų
c/a Ratio
0.5345
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
Co · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.444
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9650
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0227
J/mol·K
Ω Parameter
0.4432
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.336%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2715
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.556
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8783
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975663
Reference Citation
The crystal structure and related material properties of Pr(CoB)4 were obtained from the Materials Project database (MP-ID: mp-975663, 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_Pr(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05062714
_cell_length_b 7.05063590
_cell_length_c 3.76824450
_cell_angle_alpha 89.99953188
_cell_angle_beta 89.99971214
_cell_angle_gamma 89.99931845
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CoB)4
_chemical_formula_sum 'Pr2 Co8 B8'
_cell_volume 187.32472768
_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 0.25000077 0.25000948 0.25008258 1.0
Pr Pr1 1 0.75000223 0.75000231 0.74998314 1.0
Co Co2 1 0.63479073 0.10777235 0.35540069 1.0
Co Co3 1 0.86521622 0.39222872 0.35540606 1.0
Co Co4 1 0.89224039 0.13479065 0.85540802 1.0
Co Co5 1 0.60776830 0.36521391 0.85540775 1.0
Co Co6 1 0.36518470 0.89217634 0.64458607 1.0
Co Co7 1 0.13481180 0.60782060 0.64458615 1.0
Co Co8 1 0.10781436 0.86517752 0.14458310 1.0
Co Co9 1 0.39217865 0.63480998 0.14458186 1.0
B B10 1 0.04690030 0.58885101 0.14708256 1.0
B B11 1 0.45309981 0.91114599 0.14707933 1.0
B B12 1 0.41114818 0.54690870 0.64708116 1.0
B B13 1 0.08884346 0.95308188 0.64708131 1.0
B B14 1 0.95313273 0.41117226 0.85291375 1.0
B B15 1 0.54686500 0.08883435 0.85291363 1.0
B B16 1 0.58882668 0.45312504 0.35290922 1.0
B B17 1 0.91117469 0.04687791 0.35291362 1.0
