PrCoP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018897 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

PrCoP

MP-ID

mp-1018897

Elements

Sites

Density

6.5735

g/cm³

Volume

116.61

Å³

Cell a

3.8947

Cell b

3.8947

Cell c

7.6876

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

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
11.51	7.6876	20.5	(0,0,1)
23.14	3.8438	10.8	(0,0,2)
25.64	3.4743	100.0	(1,0,1)
32.51	2.7540	28.3	(1,1,0)
32.73	2.7358	59.3	(1,0,2)
34.60	2.5927	32.1	(1,1,1)
35.02	2.5625	21.2	(0,0,3)
40.29	2.2387	90.2	(1,1,2)
42.22	2.1407	17.1	(1,0,3)
46.64	1.9474	46.0	(2,0,0)
47.30	1.9219	2.6	(0,0,4)
48.21	1.8877	1.6	(2,0,1)
48.53	1.8760	1.1	(1,1,3)
52.69	1.7372	4.9	(2,0,2)
53.14	1.7235	28.3	(1,0,4)
53.98	1.6987	27.0	(2,1,1)
58.15	1.5865	22.1	(2,1,2)
58.57	1.5761	1.4	(1,1,4)
59.63	1.5505	17.8	(2,0,3)
60.19	1.5375	1.2	(0,0,5)
64.71	1.4405	9.6	(2,1,3)
68.09	1.3770	14.3	(2,2,0)
68.61	1.3679	3.2	(2,0,4)
70.09	1.3425	19.0	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.91294

eV/atom

Energy/atom

-6.69440

eV/atom

Energy above Hull

0.0883

eV/atom

Uncorrected Energy

-6.6944

eV/atom

Volume/atom

19.44

Å³

c/a Ratio

1.9739

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9075

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

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

2.0849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4450

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.809

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.371

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmtgo aaadstwb aaaeuugy aaaexref aaafscjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018897

Reference Citation

The crystal structure and related material properties of PrCoP were obtained from the Materials Project database (MP-ID: mp-1018897, 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_PrCoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89472800
_cell_length_b   3.89472800
_cell_length_c   7.68760000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCoP
_chemical_formula_sum   'Pr2 Co2 P2'
_cell_volume   116.61248326
_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  0.50000000  0.30122400  1.0
  Pr  Pr1  1  0.50000000  0.00000000  0.69877600  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  P  P4  1  0.00000000  0.50000000  0.84433800  1.0
  P  P5  1  0.50000000  0.00000000  0.15566200  1.0

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