Pr4NdGa2Sn

High-Entropy Materials HEA

MP-ID: mp-3295808 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Pr4NdGa2Sn

MP-ID

mp-3295808

Elements

Sites

Density

6.7141

g/cm³

Volume

477.84

Å³

Cell a

9.1116

Cell b

9.1116

Cell c

9.1116

α Angle

126.03

β Angle

126.03

γ Angle

79.84

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
15.15	5.8472	2.3	(1,-1,0)
24.91	3.5751	6.0	(2,-1,-1)
24.91	3.5751	18.0	(2,-1,0)
25.02	3.5584	2.4	(2,0,-2)
25.02	3.5584	2.4	(0,2,-2)
29.79	2.9993	14.7	(3,1,-2)
29.79	2.9993	14.7	(2,2,-3)
30.58	2.9236	26.0	(2,-2,0)
30.87	2.8965	33.3	(3,0,-2)
30.87	2.8965	100.0	(2,1,-3)
33.58	2.6687	64.5	(3,1,-3)
34.29	2.6150	40.0	(2,-2,-1)
34.29	2.6150	40.0	(2,-2,1)
38.65	2.3293	11.4	(3,3,-3)
39.83	2.2632	1.6	(2,-3,0)
39.83	2.2632	2.6	(3,-2,0)
40.22	2.2422	2.2	(4,0,-2)
40.45	2.2299	6.5	(4,1,-3)
40.45	2.2299	2.2	(2,3,-4)
41.74	2.1639	2.5	(4,2,-3)
43.21	2.0936	1.5	(3,1,-4)
44.65	2.0294	3.1	(4,2,-4)
45.70	1.9852	7.5	(3,-2,-2)
45.70	1.9852	7.5	(2,-3,2)

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Energy Properties

Formation Energy/atom

-0.62610

eV/atom

Energy/atom

-24.95929

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9593

eV/atom

Volume/atom

29.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5961

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.9037

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3551

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.794

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295808

Reference Citation

The crystal structure and related material properties of Pr4NdGa2Sn were obtained from the Materials Project database (MP-ID: mp-3295808, 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_Pr4NdGa2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11163270
_cell_length_b   9.11163276
_cell_length_c   9.11163226
_cell_angle_alpha   126.02803419
_cell_angle_beta   126.02804742
_cell_angle_gamma   79.84206378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4NdGa2Sn
_chemical_formula_sum   'Pr8 Nd2 Ga4 Sn2'
_cell_volume   477.83765270
_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  0.52513172  0.02513172  0.83864472  1.0
  Pr  Pr1  1  0.18648501  0.68648501  0.16135528  1.0
  Pr  Pr2  1  0.02513172  0.18648501  0.50000000  1.0
  Pr  Pr3  1  0.68648501  0.52513172  0.50000000  1.0
  Pr  Pr4  1  0.47486828  0.97486828  0.16135528  1.0
  Pr  Pr5  1  0.81351499  0.31351499  0.83864472  1.0
  Pr  Pr6  1  0.97486828  0.81351499  0.50000000  1.0
  Pr  Pr7  1  0.31351499  0.47486828  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
  Ga  Ga10  1  0.87697465  0.37697465  0.25394931  1.0
  Ga  Ga11  1  0.12302535  0.62302535  0.74605069  1.0
  Ga  Ga12  1  0.37697465  0.12302535  0.50000000  1.0
  Ga  Ga13  1  0.62302535  0.87697465  0.50000000  1.0
  Sn  Sn14  1  0.25000000  0.25000000  0.00000000  1.0
  Sn  Sn15  1  0.75000000  0.75000000  0.00000000  1.0

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