Pr4MgCo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-645130 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Pr4MgCo

MP-ID

mp-645130

Elements

Sites

Density

6.1913

g/cm³

Volume

693.97

Å³

Cell a

9.9377

Cell b

9.9378

Cell c

9.9378

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
10.90	8.1142	31.5	(1,1,1)
10.90	8.1141	63.1	(0,1,0)
10.90	8.1140	31.5	(1,0,0)
12.60	7.0270	15.4	(0,1,1)
12.60	7.0270	15.4	(1,0,1)
12.60	7.0270	15.4	(1,1,0)
17.85	4.9689	2.7	(1,1,2)
17.85	4.9689	2.7	(1,2,1)
17.85	4.9688	2.7	(2,1,1)
17.85	4.9688	2.7	(0,1,-1)
17.85	4.9688	2.7	(1,-1,0)
17.85	4.9688	2.7	(1,0,-1)
21.91	4.0571	2.6	(2,2,2)
21.91	4.0571	2.6	(0,2,0)
21.91	4.0571	2.6	(0,0,2)
21.91	4.0570	2.6	(2,0,0)
25.35	3.5135	17.0	(0,2,2)
25.35	3.5135	17.0	(2,0,2)
25.35	3.5135	17.0	(2,2,0)
27.67	3.2242	33.7	(2,2,3)
27.67	3.2242	33.7	(2,3,2)
27.67	3.2242	33.7	(1,1,3)
27.67	3.2242	33.7	(1,3,1)
27.67	3.2242	33.7	(3,2,2)

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Energy Properties

Formation Energy/atom

-0.06382

eV/atom

Energy/atom

-4.72145

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5271

eV/atom

Volume/atom

28.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0120

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

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

2.7230

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.135%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2741

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.321

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.667

Related Tasks

Related computation task IDs (2)

aaaceokx aaagagzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-645130

Reference Citation

The crystal structure and related material properties of Pr4MgCo were obtained from the Materials Project database (MP-ID: mp-645130, 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_Pr4MgCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.93767770
_cell_length_b   9.93776097
_cell_length_c   9.93776562
_cell_angle_alpha   59.99939540
_cell_angle_beta   59.99945365
_cell_angle_gamma   59.99954749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4MgCo
_chemical_formula_sum   'Pr16 Mg4 Co4'
_cell_volume   693.97199235
_cell_formula_units_Z   4
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  0.28333103  0.90556139  0.90555773  1.0
  Pr  Pr1  1  0.68908985  0.68911857  0.31089403  1.0
  Pr  Pr2  1  0.90554390  0.90557551  0.28332129  1.0
  Pr  Pr3  1  0.31091155  0.68908696  0.31091095  1.0
  Pr  Pr4  1  0.68908387  0.31090023  0.31090197  1.0
  Pr  Pr5  1  0.06225397  0.43775044  0.43775907  1.0
  Pr  Pr6  1  0.43775185  0.06224796  0.06224585  1.0
  Pr  Pr7  1  0.06224975  0.06223997  0.43774155  1.0
  Pr  Pr8  1  0.31091315  0.31090984  0.68908712  1.0
  Pr  Pr9  1  0.43776492  0.06225092  0.43773923  1.0
  Pr  Pr10  1  0.90553599  0.90557314  0.90557037  1.0
  Pr  Pr11  1  0.43776937  0.43773562  0.06224965  1.0
  Pr  Pr12  1  0.31090941  0.68908746  0.68908798  1.0
  Pr  Pr13  1  0.68908983  0.31089220  0.68911861  1.0
  Pr  Pr14  1  0.06225118  0.43773688  0.06223882  1.0
  Pr  Pr15  1  0.90554452  0.28332093  0.90557320  1.0
  Mg  Mg16  1  0.67178411  0.67178546  0.98464223  1.0
  Mg  Mg17  1  0.98463738  0.67178670  0.67178678  1.0
  Mg  Mg18  1  0.67178360  0.98464337  0.67178497  1.0
  Mg  Mg19  1  0.67178513  0.67178629  0.67178663  1.0
  Co  Co20  1  0.10945453  0.10944945  0.10944698  1.0
  Co  Co21  1  0.10945679  0.10945316  0.67164984  1.0
  Co  Co22  1  0.67164725  0.10945747  0.10945253  1.0
  Co  Co23  1  0.10945808  0.67165108  0.10945063  1.0

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