Gd(PRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672215 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Gd(PRu)2

MP-ID

mp-672215

Elements

Sites

Density

8.8740

g/cm³

Volume

78.84

Å³

Cell a

4.0405

Cell b

4.0405

Cell c

5.6113

α Angle

111.10

β Angle

111.10

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
18.37	4.8295	7.3	(0,0,1)
23.87	3.7275	13.9	(1,0,0)
23.87	3.7275	41.8	(1,0,-1)
35.66	2.5180	16.6	(1,0,1)
35.66	2.5180	33.2	(0,1,1)
35.66	2.5180	16.6	(1,0,-2)
36.54	2.4590	50.0	(1,1,0)
36.54	2.4590	100.0	(1,-1,1)
36.54	2.4590	50.0	(1,-1,-1)
37.24	2.4147	33.2	(0,0,2)
44.87	2.0202	38.2	(2,0,-1)
44.87	2.0202	38.2	(0,2,-1)
48.87	1.8637	1.3	(2,0,-2)
49.42	1.8443	1.9	(1,1,1)
49.42	1.8443	1.9	(1,-1,2)
49.42	1.8443	3.8	(1,1,-3)
51.45	1.7761	1.9	(2,1,-1)
51.45	1.7761	9.6	(2,1,-2)
51.45	1.7761	3.8	(1,-2,1)
52.51	1.7428	5.1	(1,0,2)
52.51	1.7428	15.3	(0,1,2)
58.58	1.5758	7.7	(2,1,0)
58.58	1.5758	7.7	(1,2,0)
58.58	1.5758	15.5	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-1.09613

eV/atom

Energy/atom

-23.54618

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5462

eV/atom

Volume/atom

15.77

Å³

c/a Ratio

1.3888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1140

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.090230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3980

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.476

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

P-rich Multi-Component

Matrix Element

P · 0.400

Related Tasks

Related computation task IDs (5)

aaadmkgd aaadstbg aaaemtzx aaaerdfg aaafbvzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672215

Reference Citation

The crystal structure and related material properties of Gd(PRu)2 were obtained from the Materials Project database (MP-ID: mp-672215, 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_Gd(PRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04045420
_cell_length_b   4.04045334
_cell_length_c   5.61127876
_cell_angle_alpha   111.10202031
_cell_angle_beta   111.10200645
_cell_angle_gamma   89.99998739
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(PRu)2
_chemical_formula_sum   'Gd1 P2 Ru2'
_cell_volume   78.84245536
_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
  Gd  Gd0  1  0.00000000  0.00000000  0.00000000  1.0
  P  P1  1  0.37242658  0.37242658  0.74485217  1.0
  P  P2  1  0.62757342  0.62757342  0.25514783  1.0
  Ru  Ru3  1  0.75000000  0.25000000  0.50000000  1.0
  Ru  Ru4  1  0.25000000  0.75000000  0.50000000  1.0

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