PrMgAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079756 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PrMgAg

MP-ID

mp-1079756

Elements

Sites

Density

5.9388

g/cm³

Volume

229.07

Å³

Cell a

7.7694

Cell b

7.7694

Cell c

4.3818

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
13.16	6.7285	4.2	(1,-1,0,0)
13.16	6.7285	8.4	(1,0,-1,0)
20.27	4.3818	16.9	(0,0,0,1)
22.89	3.8847	31.8	(2,-1,-1,0)
22.89	3.8847	15.9	(1,1,-2,0)
24.24	3.6718	10.4	(1,0,-1,1)
26.49	3.3643	10.7	(2,-2,0,0)
26.49	3.3643	21.5	(2,0,-2,0)
30.76	2.9068	75.2	(2,-1,-1,1)
30.76	2.9068	37.6	(1,1,-2,1)
33.58	2.6685	100.0	(2,-2,0,1)
33.58	2.6685	50.0	(2,0,-2,1)
35.29	2.5432	15.8	(3,-2,-1,0)
35.29	2.5432	15.8	(3,-1,-2,0)
40.21	2.2428	13.0	(3,-3,0,0)
40.21	2.2428	26.1	(3,0,-3,0)
41.04	2.1995	12.2	(2,-3,1,1)
41.04	2.1995	24.4	(3,-1,-2,1)
41.20	2.1909	35.2	(0,0,0,2)
43.44	2.0832	1.4	(1,0,-1,2)
46.77	1.9424	5.6	(2,-4,2,0)
46.77	1.9424	5.6	(4,-2,-2,0)
46.77	1.9424	5.6	(2,2,-4,0)
47.65	1.9083	13.2	(2,-1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.23976

eV/atom

Energy/atom

-3.32939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5630

eV/atom

Volume/atom

25.45

Å³

c/a Ratio

0.5640

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6256

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002730

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

0.000

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

1.6470

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3427

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.222

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (2)

aaadszop aaaemtta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079756

Reference Citation

The crystal structure and related material properties of PrMgAg were obtained from the Materials Project database (MP-ID: mp-1079756, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PrMgAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76944106
_cell_length_b   7.76944245
_cell_length_c   4.38177660
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001561
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrMgAg
_chemical_formula_sum   'Pr3 Mg3 Ag3'
_cell_volume   229.06589098
_cell_formula_units_Z   3
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  0.41618291  0.41618291  0.50000000  1.0
  Pr  Pr1  1  0.58381709  0.00000000  0.50000000  1.0
  Pr  Pr2  1  0.00000000  0.58381709  0.50000000  1.0
  Mg  Mg3  1  0.76380061  0.76380061  -0.00000000  1.0
  Mg  Mg4  1  0.23619939  0.00000000  0.00000000  1.0
  Mg  Mg5  1  0.00000000  0.23619839  0.00000000  1.0
  Ag  Ag6  1  0.66666600  0.33333300  0.00000000  1.0
  Ag  Ag7  1  0.33333400  0.66666700  0.00000000  1.0
  Ag  Ag8  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link