Pr(NdH3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252723 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr(NdH3)3

MP-ID

mp-3252723

Elements

Sites

Density

5.8643

g/cm³

Volume

165.00

Å³

Cell a

6.7302

Cell b

6.7302

Cell c

6.7302

α Angle

132.04

β Angle

131.97

γ Angle

70.22

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
28.18	3.1666	33.3	(0,2,-1)
28.18	3.1666	100.0	(1,1,-2)
32.53	2.7528	22.1	(2,2,-2)
32.69	2.7390	21.9	(1,-1,1)
32.74	2.7355	21.9	(1,-1,-1)
46.79	1.9416	8.6	(1,3,-3)
46.79	1.9416	8.6	(3,1,-1)
46.82	1.9403	17.2	(3,1,-3)
46.94	1.9355	17.2	(2,-2,0)
55.41	1.6583	5.0	(3,3,-4)
55.41	1.6583	15.0	(4,2,-3)
55.63	1.6522	15.0	(1,-3,2)
55.63	1.6522	5.0	(2,0,1)
55.68	1.6507	14.9	(3,-1,-2)
55.68	1.6507	5.0	(0,2,1)
58.27	1.5833	12.8	(4,0,-2)
58.27	1.5833	4.3	(2,2,0)
68.13	1.3764	2.7	(4,4,-4)
68.52	1.3695	2.7	(2,-2,2)
68.62	1.3677	2.7	(2,-2,-2)
75.47	1.2596	4.0	(1,5,-4)
75.47	1.2596	2.0	(5,1,-2)
75.47	1.2596	2.0	(4,2,-1)
75.52	1.2589	6.0	(4,2,-5)

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Energy Properties

Formation Energy/atom

-0.71287

eV/atom

Energy/atom

-12.15548

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1555

eV/atom

Volume/atom

12.69

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.692

Element Family

Alkali-AlkEarth

Solute Fraction

0.308

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7903

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5703

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

99.482%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4904

smaller = more stable mixing

VEC

1.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7193

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

H-rich Multi-Component

Matrix Element

H · 0.692

Related Tasks

Related computation task IDs (1)

aaahdbst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252723

Reference Citation

The crystal structure and related material properties of Pr(NdH3)3 were obtained from the Materials Project database (MP-ID: mp-3252723, 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_Pr(NdH3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73019040
_cell_length_b   6.73019092
_cell_length_c   6.73019112
_cell_angle_alpha   132.03654538
_cell_angle_beta   131.97016361
_cell_angle_gamma   70.22375041
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(NdH3)3
_chemical_formula_sum   'Pr1 Nd3 H9'
_cell_volume   164.99884393
_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
  Pr  Pr0  1  0.00000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.75388167  0.75388167  0.00000000  1.0
  Nd  Nd2  1  0.24611833  0.24611833  1.00000000  1.0
  Nd  Nd3  1  0.50000000  0.00000000  0.50000000  1.0
  H  H4  1  0.13228043  0.12967124  0.51729961  1.0
  H  H5  1  0.61237164  0.61498083  0.48270039  1.0
  H  H6  1  0.13228043  0.61498083  0.00260919  1.0
  H  H7  1  0.61237164  0.12967124  0.99739081  1.0
  H  H8  1  0.86771957  0.87032876  0.48270039  1.0
  H  H9  1  0.38762836  0.38501917  0.51729961  1.0
  H  H10  1  0.86771957  0.38501917  0.99739081  1.0
  H  H11  1  0.38762836  0.87032876  0.00260919  1.0
  H  H12  1  0.00000000  0.00000000  0.00000000  1.0

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