PrCo4B

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11610 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

PrCo4B

MP-ID

mp-11610

Elements

Sites

Density

8.2855

g/cm³

Volume

155.30

Å³

Cell a

5.1216

Cell b

5.1216

Cell c

6.8365

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
20.02	4.4355	9.7	(1,0,-1,0)
26.07	3.4182	2.3	(0,0,0,2)
33.09	2.7075	83.2	(1,0,-1,2)
35.04	2.5608	30.8	(2,-1,-1,0)
37.50	2.3981	11.1	(2,-1,-1,1)
39.55	2.2788	10.7	(0,0,0,3)
40.68	2.2177	25.9	(2,-2,0,0)
40.68	2.2177	51.7	(2,0,-2,0)
42.87	2.1095	2.8	(2,-2,0,1)
42.87	2.1095	5.5	(2,0,-2,1)
44.19	2.0495	100.0	(2,-1,-1,2)
44.71	2.0270	6.6	(1,0,-1,3)
48.96	1.8605	1.9	(2,0,-2,2)
53.62	1.7091	12.6	(0,0,0,4)
54.76	1.6765	1.2	(3,-1,-2,0)
57.81	1.5948	3.8	(1,0,-1,4)
58.03	1.5893	1.9	(2,-2,0,3)
58.03	1.5893	3.8	(2,0,-2,3)
61.62	1.5052	9.2	(3,-2,-1,2)
61.62	1.5052	18.3	(3,-1,-2,2)
62.86	1.4785	5.5	(3,0,-3,0)
64.48	1.4451	2.0	(3,0,-3,1)
65.68	1.4216	13.4	(2,-1,-1,4)
69.24	1.3570	24.8	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.17411

eV/atom

Energy/atom

-6.84220

eV/atom

Energy above Hull

0.0284

eV/atom

Uncorrected Energy

-6.8422

eV/atom

Volume/atom

12.94

Å³

c/a Ratio

1.3348

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9881

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.045000

μB/Å³

Elastic Properties

K_VRH

152.622

GPa

G_VRH

62.966

GPa

Young's Modulus E

166.061

GPa

Poisson Ratio ν

0.319

Pugh Ratio K/G

2.424

Vickers Hardness Est.

5.010

GPa

Ductility

Brittle

Anisotropy

0.064

Lame λ

110.645

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.6389

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2972

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.732

Family

Co-based Alloy

Matrix Element

Co · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0640

Homogeneous Poisson ν

0.3190

Debye Temperature

454.9

Sound Velocity

3,086.6

m/s

Homogeneity

0.3190

Related Tasks

Related computation task IDs (5)

aaadnczl aaadsylc aaaefius aaaeuacy aaafiyad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11610

Reference Citation

The crystal structure and related material properties of PrCo4B were obtained from the Materials Project database (MP-ID: mp-11610, 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_PrCo4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12162444
_cell_length_b   5.12162444
_cell_length_c   6.83648100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCo4B
_chemical_formula_sum   'Pr2 Co8 B2'
_cell_volume   155.30258205
_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
  Co  Co2  1  0.50000000  0.00000000  0.28979500  1.0
  Co  Co3  1  0.50000000  0.50000000  0.28979500  1.0
  Co  Co4  1  0.00000000  0.50000000  0.28979500  1.0
  Co  Co5  1  0.50000000  0.00000000  0.71020500  1.0
  Co  Co6  1  0.50000000  0.50000000  0.71020500  1.0
  Co  Co7  1  0.00000000  0.50000000  0.71020500  1.0
  Co  Co8  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co9  1  0.66666700  0.33333300  0.00000000  1.0
  B  B10  1  0.66666700  0.33333300  0.50000000  1.0
  B  B11  1  0.33333300  0.66666700  0.50000000  1.0

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