YbPrMg2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981397 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YbPrMg2

MP-ID

mp-981397

Elements

Sites

Density

5.3819

g/cm³

Volume

111.87

Å³

Cell a

5.4084

Cell b

5.4084

Cell c

5.4084

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 12)

2θ	d (Å)	I	hkl
20.11	4.4160	1.3	(1,1,1)
23.26	3.8243	62.3	(1,1,0)
33.13	2.7042	100.0	(2,1,1)
40.87	2.2080	19.3	(2,2,2)
47.55	1.9122	18.2	(2,2,0)
53.58	1.7103	26.6	(3,2,1)
59.18	1.5613	37.7	(3,3,2)
69.52	1.3521	11.6	(4,2,2)
74.42	1.2748	12.7	(4,3,3)
79.21	1.2094	16.1	(4,3,1)
83.91	1.1531	7.6	(4,4,2)
88.58	1.1040	4.2	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.09473

eV/atom

Energy/atom

-18.66271

eV/atom

Energy above Hull

0.0012

eV/atom

Uncorrected Energy

-18.6627

eV/atom

Volume/atom

27.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

30.717

GPa

G_VRH

18.446

GPa

Young's Modulus E

46.108

GPa

Poisson Ratio ν

0.250

Pugh Ratio K/G

1.665

Vickers Hardness Est.

3.060

GPa

Ductility

Ductile

Anisotropy

2.256

Lame λ

18.420

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0981

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.593

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.2560

Homogeneous Poisson ν

0.2500

Debye Temperature

393.7

Sound Velocity

2,055.3

m/s

Homogeneity

0.2500

Related Tasks

Related computation task IDs (2)

aaacfnwq aaahbaox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981397

Reference Citation

The crystal structure and related material properties of YbPrMg2 were obtained from the Materials Project database (MP-ID: mp-981397, 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_YbPrMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40841295
_cell_length_b   5.40841295
_cell_length_c   5.40841295
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPrMg2
_chemical_formula_sum   'Yb1 Pr1 Mg2'
_cell_volume   111.86507922
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.25000000  0.25000000  0.25000000  1.0
  Mg  Mg3  1  0.75000000  0.75000000  0.75000000  1.0

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