Pr4NdSn3H

High-Entropy Materials HEA

MP-ID: mp-3295941 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Pr4NdSn3H

MP-ID

mp-3295941

Elements

Sites

Density

6.8832

g/cm³

Volume

513.86

Å³

Cell a

9.3600

Cell b

9.3600

Cell c

9.3600

α Angle

126.38

β Angle

126.38

γ Angle

79.26

Space Group

I4/mcm

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
12.28	7.2091	3.3	(1,1,-1)
24.37	3.6525	3.8	(2,-1,0)
24.44	3.6428	1.2	(2,0,-2)
28.94	3.0857	17.3	(2,2,-3)
29.93	2.9850	14.5	(0,0,2)
30.10	2.9690	100.0	(2,1,-3)
30.10	2.9690	33.3	(1,2,0)
32.67	2.7412	23.1	(3,1,-3)
32.67	2.7412	7.7	(1,3,-1)
33.57	2.6698	69.3	(1,-1,2)
37.42	2.4030	13.7	(3,3,-3)
38.97	2.3113	2.4	(1,0,-3)
39.19	2.2990	3.0	(2,2,-4)
39.31	2.2917	2.5	(3,2,-4)
39.31	2.2917	4.2	(4,1,-2)
40.46	2.2292	1.9	(3,3,-4)
40.46	2.2292	1.9	(2,4,-3)
42.12	2.1454	2.9	(4,0,-3)
42.85	2.1107	3.5	(2,-2,2)
42.97	2.1050	4.0	(4,-1,-2)
43.33	2.0884	3.2	(4,2,-4)
44.70	2.0273	4.4	(3,-2,1)
45.59	1.9900	6.6	(0,0,3)
48.20	1.8879	10.5	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.81899

eV/atom

Energy/atom

-25.78871

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.7887

eV/atom

Volume/atom

28.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6086

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

1.9633

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4467

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.378

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295941

Reference Citation

The crystal structure and related material properties of Pr4NdSn3H were obtained from the Materials Project database (MP-ID: mp-3295941, 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_Pr4NdSn3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36004170
_cell_length_b   9.36004127
_cell_length_c   9.36004218
_cell_angle_alpha   126.38455320
_cell_angle_beta   126.38455084
_cell_angle_gamma   79.25701870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4NdSn3H
_chemical_formula_sum   'Pr8 Nd2 Sn6 H2'
_cell_volume   513.85852051
_cell_formula_units_Z   2
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  0.51276129  0.01276129  0.82432119  1.0
  Pr  Pr1  1  0.18844010  0.68844010  0.17567881  1.0
  Pr  Pr2  1  0.01276129  0.18844010  0.50000000  1.0
  Pr  Pr3  1  0.68844010  0.51276129  0.50000000  1.0
  Pr  Pr4  1  0.48723871  0.98723871  0.17567881  1.0
  Pr  Pr5  1  0.81155990  0.31155990  0.82432119  1.0
  Pr  Pr6  1  0.98723871  0.81155990  0.50000000  1.0
  Pr  Pr7  1  0.31155990  0.48723871  0.50000000  1.0
  Nd  Nd8  1  0.50000000  0.50000000  0.00000000  1.0
  Nd  Nd9  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn10  1  0.25000000  0.25000000  0.00000000  1.0
  Sn  Sn11  1  0.75000000  0.75000000  0.00000000  1.0
  Sn  Sn12  1  0.86518518  0.36518518  0.23037136  1.0
  Sn  Sn13  1  0.13481482  0.63481482  0.76962864  1.0
  Sn  Sn14  1  0.36518518  0.13481482  0.50000000  1.0
  Sn  Sn15  1  0.63481482  0.86518518  0.50000000  1.0
  H  H16  1  0.25000000  0.75000000  0.50000000  1.0
  H  H17  1  0.75000000  0.25000000  0.50000000  1.0

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