Pr5(CoB3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-7735 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Pr5(CoB3)2

MP-ID

mp-7735

Elements

Sites

Density

6.7985

g/cm³

Volume

216.72

Å³

Cell a

8.9697

Cell b

8.9697

Cell c

8.9697

α Angle

35.43

β Angle

35.43

γ Angle

35.43

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
21.16	4.1989	31.4	(2,2,2)
23.53	3.7809	4.7	(2,1,1)
23.53	3.7809	9.4	(1,2,1)
25.84	3.4476	35.7	(2,2,1)
31.23	2.8636	60.7	(3,2,2)
31.97	2.7993	3.0	(3,3,3)
32.81	2.7294	100.0	(1,0,-1)
32.81	2.7294	50.0	(0,1,-1)
34.21	2.6209	32.5	(3,3,2)
34.55	2.5958	1.9	(2,1,0)
39.37	2.2884	37.8	(3,2,1)
39.37	2.2884	18.9	(2,3,1)
40.77	2.2130	2.3	(2,0,2)
40.77	2.2130	1.2	(2,2,0)
42.23	2.1400	3.2	(3,1,1)
42.23	2.1400	6.5	(1,3,1)
43.09	2.0995	14.3	(4,4,4)
43.93	2.0612	3.0	(4,4,3)
45.93	1.9757	13.8	(3,1,3)
45.93	1.9757	6.9	(3,3,1)
46.47	1.9542	9.9	(4,3,2)
46.47	1.9542	2.0	(3,4,2)
48.13	1.8905	4.1	(4,2,2)
48.13	1.8905	8.1	(2,4,2)

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Energy Properties

Formation Energy/atom

-0.38243

eV/atom

Energy/atom

-6.40709

eV/atom

Energy above Hull

0.0032

eV/atom

Uncorrected Energy

-17.1235

eV/atom

Volume/atom

16.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0123

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4165

J/mol·K

Ω Parameter

1.1990

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.059%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4267

smaller = more stable mixing

VEC

3.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.781

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9215

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.445

Family

B-rich Multi-Component

Matrix Element

B · 0.462

Related Tasks

Related computation task IDs (5)

aaadmwty aaadsnfj aaaelqcp aaaetwex aaafsgao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7735

Reference Citation

The crystal structure and related material properties of Pr5(CoB3)2 were obtained from the Materials Project database (MP-ID: mp-7735, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Pr5(CoB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96971496
_cell_length_b   8.96971446
_cell_length_c   8.96971458
_cell_angle_alpha   35.43122106
_cell_angle_beta   35.43122532
_cell_angle_gamma   35.43123025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr5(CoB3)2
_chemical_formula_sum   'Pr5 Co2 B6'
_cell_volume   216.71831307
_cell_formula_units_Z   1
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  0.58250067  0.58250067  0.58250067  1.0
  Pr  Pr1  1  0.41749933  0.41749933  0.41749933  1.0
  Pr  Pr2  1  0.74968978  0.74968978  0.74968978  1.0
  Pr  Pr3  1  0.25031022  0.25031022  0.25031022  1.0
  Pr  Pr4  1  0.00000000  0.00000000  -0.00000000  1.0
  Co  Co5  1  0.87569118  0.87569118  0.87569118  1.0
  Co  Co6  1  0.12430882  0.12430882  0.12430882  1.0
  B  B7  1  0.83357559  0.50000000  0.16642441  1.0
  B  B8  1  0.50000000  0.16642441  0.83357559  1.0
  B  B9  1  0.16642441  0.83357559  0.50000000  1.0
  B  B10  1  0.16642441  0.50000000  0.83357559  1.0
  B  B11  1  0.50000000  0.83357559  0.16642441  1.0
  B  B12  1  0.83357559  0.16642441  0.50000000  1.0

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